CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186482_s0 (2528334)

Formula C₅₇H₇₈N₁₀O₁₅

MW 1143.3

InChIKey HMJBQVSPSMKSMY-MLPODAQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 160

Number_Heavy_Atoms 82

Number_Rings 3

Number_Bonds 162

Rotat_Bonds 47

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 25

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP 0.04

logP 4.8613

PSA 399.82

MR 298.759

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.31539

PM7_Total_Energy_ev -14351.74994

PM7_Electronic_Energy_ev -220982.95155

PM7_Dipole_Debye 8.22938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 934.8

PM7_COSMO_Volue_cubic_ang 1460.47

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.478705995475113

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(2-benzamidoacetyl)amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-[[(3~{R})-3-carboxy-3-phenyl-propanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-2-[[2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)C(C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCCNC(=O)CC(c3ccccc3)C(=O)O)CC(C)C)C(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCCCNC(=O)C[C@H](c1ccccc1)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)C

InChI 1/C57H78N10O15/c1-32(2)27-42(65-56(80)49(34(5)6)67-46(71)30-60-51(75)37-17-11-8-12-18-37)55(79)62-40(19-13-14-26-59-44(69)29-39(57(81)82)36-15-9-7-10-16-36)53(77)63-41(24-25-47(72)73)54(78)64-43(28-35-20-22-38(68)23-21-35)52(76)61-31-45(70)66-48(33(3)4)50(58)74/h7-12,15-18,20-23,32-34,39-43,48-49,68H,13-14,19,24-31H2,1-6H3,(H2,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,78)(H,65,80)(H,66,70)(H,67,71)(H,72,73)(H,81,82)/f/h59-67,72,81H,58H2

InChI_3D 1S/C57H78N10O15/c1-32(2)27-42(65-56(80)49(34(5)6)67-46(71)30-60-51(75)37-17-11-8-12-18-37)55(79)62-40(19-13-14-26-59-44(69)29-39(57(81)82)36-15-9-7-10-16-36)53(77)63-41(24-25-47(72)73)54(78)64-43(28-35-20-22-38(68)23-21-35)52(76)61-31-45(70)66-48(33(3)4)50(58)74/h7-12,15-18,20-23,32-34,39-43,48-49,68H,13-14,19,24-31H2,1-6H3,(H2,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,78)(H,65,80)(H,66,70)(H,67,71)(H,72,73)(H,81,82)/t39-,40+,41+,42+,43+,48+,49+/m1/s1

AuxInfo 1/1/N:31,32,33,34,35,36,2,1,5,6,3,4,43,44,9,10,7,8,45,11,12,13,14,42,41,47,46,37,38,39,40,55,56,57,16,17,15,18,48,52,51,53,50,20,22,21,29,49,54,23,19,24,26,25,27,28,30,58,61,59,60,66,65,64,67,62,63,80,69,71,70,78,81,72,68,73,75,74,76,77,79,82/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(72,73)(81,82)/F:31,32,33,34,35,36,2,1,5,6,3,4,43,44,9,10,7,8,45,11,12,13,14,42,41,47,46,37,38,39,40,55,56,57,16,17,15,18,48,52,51,53,50,20,22,21,29,49,54,23,19,24,26,25,27,28,30,58,61,59,60,66,65,64,67,62,63,80,69,71,70,81,78,72,68,73,75,74,76,77,82,79/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15;;;;;;;;;;;;;;;;;;s16;s20;s21;s22;s29;s41;;s43;s43;;s44;s17s30s38;s23;s24s37;s25s42;s26s45;s27s46;s28;s31s32s46;s33s34s49;s35s36s54;s23;s19s39;s24s40;s20s47;s22s49;s21s54;s25s50;s26s51;s27s52;s28s53;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s18;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s81;s82;/rC:;.3736,16.2425,0;-.8675,.4975,0;.8675,.4975,0;.8711,17.11,0;.8711,15.375,0;-.8675,1.5027,0;.8675,1.5027,0;1.8763,17.11,0;1.8763,15.3749,0;12.2475,8.6099,0;12.2475,6.8749,0;13.2527,8.6099,0;13.2527,6.8749,0;0,2.0104,0;11.75,7.7424,0;2.384,16.2425,0;13.7604,7.7424,0;0,3.0104,0;4.134,14.2425,0;.866,5.5104,0;10.866,12.2424,0;9,13.7424,0;10,9.7424,0;8.5,7.8764,0;6,8.7425,0;3.5,7.8764,0;1,7.0104,0;7.5,4.8764,0;5.134,16.2425,0;1.5,9.8764,0;2.5,10.8764,0;11,14.7424,0;10,15.7424,0;-1,8.0104,0;-2,7.0104,0;10,7.7424,0;4.134,15.2425,0;.866,4.5104,0;10.866,11.2424,0;7.5,5.8764,0;7.5,6.8764,0;5,10.7425,0;5,11.7425,0;5,9.7425,0;2.5,8.8764,0;5,12.7425,0;4.134,16.2425,0;10,13.7424,0;10,8.7424,0;7.5,7.8764,0;5,8.7425,0;2.5,7.8764,0;0,7.0104,0;2.5,9.8764,0;10,14.7424,0;-1,7.0104,0;8.5,12.8764,0;.866,3.5104,0;10.866,10.2424,0;5,13.7425,0;10,12.7424,0;0,6.0104,0;9,8.7424,0;6.5,7.8764,0;4,8.7425,0;1.5,7.8764,0;-.866,3.5104,0;3.268,13.7425,0;1.732,6.0104,0;11.732,12.7424,0;8.5,14.6085,0;9.134,10.2424,0;9,7.0104,0;6.5,9.6085,0;4,7.0104,0;1.5,6.1444,0;8.366,4.3764,0;5.634,15.3764,0;14.7604,7.7424,0;6.634,4.3764,0;5.634,17.1085,0;0,-.5,0;-.1264,16.2425,0;-1.3001,.2469,0;1.3001,.2469,0;.6204,17.5426,0;.6204,14.9423,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.125,17.5437,0;2.125,14.9412,0;11.9969,9.0426,0;11.9969,6.4423,0;13.5014,9.0437,0;13.5014,6.4412,0;1.5,9.3764,0;1.5,10.3764,0;1,9.8764,0;3,10.8764,0;2,10.8764,0;2.5,11.3764,0;11,14.2424,0;11,15.2424,0;11.5,14.7424,0;10.5,15.7424,0;9.5,15.7424,0;10,16.2425,0;-.5,8.0104,0;-1.5,8.0104,0;-1,8.5104,0;-2,7.5104,0;-2,6.5104,0;-2.5,7.0104,0;10,7.2424,0;9.5,7.7424,0;3.634,15.2425,0;4.634,15.2425,0;.366,4.5104,0;1.366,4.5104,0;11.366,11.2424,0;10.366,11.2424,0;7,5.8764,0;8,5.8764,0;7,6.8764,0;8,6.8764,0;5.5,10.7425,0;4.5,10.7425,0;4.5,11.7425,0;5.5,11.7425,0;5.5,9.7425,0;4.5,9.7425,0;3,8.8764,0;2,8.8764,0;4.5,12.7425,0;5.5,12.7425,0;4.134,16.7425,0;10.5,13.7424,0;10.5,8.7424,0;7.5,8.3764,0;5,8.2425,0;2.5,7.3764,0;0,7.5104,0;3,9.8764,0;9.5,14.7424,0;-1,6.5104,0;8.75,12.4434,0;8,12.8764,0;1.299,3.2604,0;11.299,9.9924,0;5.433,13.9925,0;9.567,12.4924,0;-.433,5.7604,0;8.75,9.1755,0;6.25,7.4434,0;3.75,9.1755,0;1.25,8.3094,0;15.0104,8.1755,0;6.634,3.8764,0;6.134,17.1085,0;

Duplicates CHEMBL5186482_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186482_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186482_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186482_s0.sdf

Formula	C₅₇H₇₈N₁₀O₁₅
MW	1143.3
InChIKey	HMJBQVSPSMKSMY-MLPODAQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	160
Number_Heavy_Atoms	82
Number_Rings	3
Number_Bonds	162
Rotat_Bonds	47
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	25
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	0.04
logP	4.8613
PSA	399.82
MR	298.759
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.31539
PM7_Total_Energy_ev	-14351.74994
PM7_Electronic_Energy_ev	-220982.95155
PM7_Dipole_Debye	8.22938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	934.8
PM7_COSMO_Volue_cubic_ang	1460.47
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.478705995475113
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(2-benzamidoacetyl)amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-[[(3~{R})-3-carboxy-3-phenyl-propanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-2-[[2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)C(C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCCNC(=O)CC(c3ccccc3)C(=O)O)CC(C)C)C(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCCCNC(=O)C[C@H](c1ccccc1)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)C
InChI	1/C57H78N10O15/c1-32(2)27-42(65-56(80)49(34(5)6)67-46(71)30-60-51(75)37-17-11-8-12-18-37)55(79)62-40(19-13-14-26-59-44(69)29-39(57(81)82)36-15-9-7-10-16-36)53(77)63-41(24-25-47(72)73)54(78)64-43(28-35-20-22-38(68)23-21-35)52(76)61-31-45(70)66-48(33(3)4)50(58)74/h7-12,15-18,20-23,32-34,39-43,48-49,68H,13-14,19,24-31H2,1-6H3,(H2,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,78)(H,65,80)(H,66,70)(H,67,71)(H,72,73)(H,81,82)/f/h59-67,72,81H,58H2
InChI_3D	1S/C57H78N10O15/c1-32(2)27-42(65-56(80)49(34(5)6)67-46(71)30-60-51(75)37-17-11-8-12-18-37)55(79)62-40(19-13-14-26-59-44(69)29-39(57(81)82)36-15-9-7-10-16-36)53(77)63-41(24-25-47(72)73)54(78)64-43(28-35-20-22-38(68)23-21-35)52(76)61-31-45(70)66-48(33(3)4)50(58)74/h7-12,15-18,20-23,32-34,39-43,48-49,68H,13-14,19,24-31H2,1-6H3,(H2,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,64,78)(H,65,80)(H,66,70)(H,67,71)(H,72,73)(H,81,82)/t39-,40+,41+,42+,43+,48+,49+/m1/s1
AuxInfo	1/1/N:31,32,33,34,35,36,2,1,5,6,3,4,43,44,9,10,7,8,45,11,12,13,14,42,41,47,46,37,38,39,40,55,56,57,16,17,15,18,48,52,51,53,50,20,22,21,29,49,54,23,19,24,26,25,27,28,30,58,61,59,60,66,65,64,67,62,63,80,69,71,70,78,81,72,68,73,75,74,76,77,79,82/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(72,73)(81,82)/F:31,32,33,34,35,36,2,1,5,6,3,4,43,44,9,10,7,8,45,11,12,13,14,42,41,47,46,37,38,39,40,55,56,57,16,17,15,18,48,52,51,53,50,20,22,21,29,49,54,23,19,24,26,25,27,28,30,58,61,59,60,66,65,64,67,62,63,80,69,71,70,81,78,72,68,73,75,74,76,77,82,79/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15;;;;;;;;;;;;;;;;;;s16;s20;s21;s22;s29;s41;;s43;s43;;s44;s17s30s38;s23;s24s37;s25s42;s26s45;s27s46;s28;s31s32s46;s33s34s49;s35s36s54;s23;s19s39;s24s40;s20s47;s22s49;s21s54;s25s50;s26s51;s27s52;s28s53;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s18;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s81;s82;/rC:;.3736,16.2425,0;-.8675,.4975,0;.8675,.4975,0;.8711,17.11,0;.8711,15.375,0;-.8675,1.5027,0;.8675,1.5027,0;1.8763,17.11,0;1.8763,15.3749,0;12.2475,8.6099,0;12.2475,6.8749,0;13.2527,8.6099,0;13.2527,6.8749,0;0,2.0104,0;11.75,7.7424,0;2.384,16.2425,0;13.7604,7.7424,0;0,3.0104,0;4.134,14.2425,0;.866,5.5104,0;10.866,12.2424,0;9,13.7424,0;10,9.7424,0;8.5,7.8764,0;6,8.7425,0;3.5,7.8764,0;1,7.0104,0;7.5,4.8764,0;5.134,16.2425,0;1.5,9.8764,0;2.5,10.8764,0;11,14.7424,0;10,15.7424,0;-1,8.0104,0;-2,7.0104,0;10,7.7424,0;4.134,15.2425,0;.866,4.5104,0;10.866,11.2424,0;7.5,5.8764,0;7.5,6.8764,0;5,10.7425,0;5,11.7425,0;5,9.7425,0;2.5,8.8764,0;5,12.7425,0;4.134,16.2425,0;10,13.7424,0;10,8.7424,0;7.5,7.8764,0;5,8.7425,0;2.5,7.8764,0;0,7.0104,0;2.5,9.8764,0;10,14.7424,0;-1,7.0104,0;8.5,12.8764,0;.866,3.5104,0;10.866,10.2424,0;5,13.7425,0;10,12.7424,0;0,6.0104,0;9,8.7424,0;6.5,7.8764,0;4,8.7425,0;1.5,7.8764,0;-.866,3.5104,0;3.268,13.7425,0;1.732,6.0104,0;11.732,12.7424,0;8.5,14.6085,0;9.134,10.2424,0;9,7.0104,0;6.5,9.6085,0;4,7.0104,0;1.5,6.1444,0;8.366,4.3764,0;5.634,15.3764,0;14.7604,7.7424,0;6.634,4.3764,0;5.634,17.1085,0;0,-.5,0;-.1264,16.2425,0;-1.3001,.2469,0;1.3001,.2469,0;.6204,17.5426,0;.6204,14.9423,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.125,17.5437,0;2.125,14.9412,0;11.9969,9.0426,0;11.9969,6.4423,0;13.5014,9.0437,0;13.5014,6.4412,0;1.5,9.3764,0;1.5,10.3764,0;1,9.8764,0;3,10.8764,0;2,10.8764,0;2.5,11.3764,0;11,14.2424,0;11,15.2424,0;11.5,14.7424,0;10.5,15.7424,0;9.5,15.7424,0;10,16.2425,0;-.5,8.0104,0;-1.5,8.0104,0;-1,8.5104,0;-2,7.5104,0;-2,6.5104,0;-2.5,7.0104,0;10,7.2424,0;9.5,7.7424,0;3.634,15.2425,0;4.634,15.2425,0;.366,4.5104,0;1.366,4.5104,0;11.366,11.2424,0;10.366,11.2424,0;7,5.8764,0;8,5.8764,0;7,6.8764,0;8,6.8764,0;5.5,10.7425,0;4.5,10.7425,0;4.5,11.7425,0;5.5,11.7425,0;5.5,9.7425,0;4.5,9.7425,0;3,8.8764,0;2,8.8764,0;4.5,12.7425,0;5.5,12.7425,0;4.134,16.7425,0;10.5,13.7424,0;10.5,8.7424,0;7.5,8.3764,0;5,8.2425,0;2.5,7.3764,0;0,7.5104,0;3,9.8764,0;9.5,14.7424,0;-1,6.5104,0;8.75,12.4434,0;8,12.8764,0;1.299,3.2604,0;11.299,9.9924,0;5.433,13.9925,0;9.567,12.4924,0;-.433,5.7604,0;8.75,9.1755,0;6.25,7.4434,0;3.75,9.1755,0;1.25,8.3094,0;15.0104,8.1755,0;6.634,3.8764,0;6.134,17.1085,0;
Duplicates	CHEMBL5186482_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186482_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186482_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186482_s0.sdf