CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193277_p0 (2535760)

Formula C₄₅H₆₇N₉O₁₀

MW 894.08

InChIKey XEGIPTGKVIBIPJ-XHFCOECENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 64

Number_Rings 2

Number_Bonds 132

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 19

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.68

logP 4.2233

PSA 310.11

MR 238.118

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.27036

PM7_Total_Energy_ev -11065.63274

PM7_Electronic_Energy_ev -156326.4392

PM7_Dipole_Debye 3.92627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 764.48

PM7_COSMO_Volue_cubic_ang 1153.41

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 2.5074178222502366

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C)Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)C

InChI 1/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/f/h48-54,63H,47H2

InChI_3D 1S/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/t28-,32-,33-,34-,35-,36+,38-/m0/s1

AuxInfo 1/1/N:24,25,26,27,23,22,2,1,5,6,3,4,32,33,9,10,7,8,34,31,30,36,35,29,28,44,45,42,13,12,11,39,43,40,38,37,14,41,20,17,16,15,18,19,21,47,46,53,48,54,51,49,50,52,55,56,62,59,58,57,60,61,63,64/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)(63,64)/F:24,25,26,27,23,22,2,1,5,6,3,4,32,33,9,10,7,8,34,31,30,36,35,29,28,44,45,42,13,12,11,39,43,40,38,37,14,41,20,17,16,15,18,19,21,47,46,53,48,54,51,49,50,52,55,56,62,59,58,57,60,61,64,63/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;;;;;;s11;s12;s14;s30;;s32;s32;;s33;s15s28;s16s29;s17s34;s18s35;s19;s20s23;s21s31;s24s25s35;s26s27s41;s14;s36;s13s39;s15s38;s19s37;s17s40;s18s41;s16s42;s20s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s64;/rC:;3.5,-2.616,0;-.8675,.4975,0;.8675,.4975,0;4.3675,-2.1185,0;2.6325,-2.1185,0;-.8675,1.5027,0;.8675,1.5027,0;4.3675,-1.1133,0;2.6325,-1.1133,0;0,2.0104,0;3.5,-.6056,0;-4.634,6.3764,0;11.5,2.1444,0;2,3.0104,0;4.5,2.1444,0;-2.134,7.2425,0;.366,6.3764,0;1.866,4.5104,0;7,3.0104,0;8.5,1.1444,0;-5.634,6.3764,0;6,4.0104,0;-1.634,4.3764,0;-2.634,5.3764,0;2.866,6.5104,0;1.866,7.5104,0;0,3.0104,0;3.5,1.1444,0;10.5,2.1444,0;9.5,2.1444,0;-3.134,9.2425,0;-3.134,10.2425,0;-3.134,8.2425,0;-.634,5.3764,0;-3.134,11.2425,0;1,3.0104,0;3.5,2.1444,0;-3.134,7.2425,0;-.634,6.3764,0;1.866,5.5104,0;6,3.0104,0;8.5,2.1444,0;-1.634,5.3764,0;1.866,6.5104,0;12,1.2784,0;-3.134,12.2425,0;-4.134,7.2425,0;2.5,2.1444,0;1,4.0104,0;-1.634,6.3764,0;.866,5.5104,0;5,3.0104,0;7.5,2.1444,0;-4.134,5.5104,0;12,3.0104,0;2.5,3.8764,0;5,1.2784,0;-1.634,8.1085,0;.866,7.2425,0;2.7321,4.0104,0;7.5,3.8764,0;9.366,.6444,0;7.634,.6444,0;0,-.5,0;3.5,-3.116,0;-1.3001,.2469,0;1.3001,.2469,0;4.8002,-2.3692,0;2.1999,-2.3692,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8012,-.8646,0;2.1988,-.8646,0;-5.634,5.8764,0;-5.634,6.8764,0;-6.134,6.3764,0;5.5,4.0104,0;6.5,4.0104,0;6,4.5104,0;-2.134,4.3764,0;-1.134,4.3764,0;-1.634,3.8764,0;-2.634,5.8764,0;-2.634,4.8764,0;-3.134,5.3764,0;2.866,6.0104,0;2.866,7.0104,0;3.366,6.5104,0;2.366,7.5104,0;1.366,7.5104,0;1.866,8.0104,0;0,3.5104,0;-.5,3.0104,0;4,1.1444,0;3,1.1444,0;10.5,2.6444,0;10.5,1.6444,0;9.5,2.6444,0;9.5,1.6444,0;-3.634,9.2425,0;-2.634,9.2425,0;-2.634,10.2425,0;-3.634,10.2425,0;-3.634,8.2425,0;-2.634,8.2425,0;-.634,4.8764,0;-.134,5.3764,0;-2.634,11.2425,0;-3.634,11.2425,0;1,2.5104,0;3.5,2.6444,0;-3.134,6.7425,0;-.634,6.8764,0;2.366,5.5104,0;6,2.5104,0;8.5,2.6444,0;-1.634,5.8764,0;1.366,6.5104,0;12.5,1.2784,0;11.75,.8453,0;-2.701,12.4925,0;-3.567,12.4925,0;-4.384,7.6755,0;2.25,1.7114,0;.567,4.2604,0;-1.884,5.9434,0;.616,5.0774,0;4.75,3.4434,0;7.25,1.7114,0;7.634,.1444,0;

Duplicates CHEMBL5193277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p0.sdf

Formula	C₄₅H₆₇N₉O₁₀
MW	894.08
InChIKey	XEGIPTGKVIBIPJ-XHFCOECENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	64
Number_Rings	2
Number_Bonds	132
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	19
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.68
logP	4.2233
PSA	310.11
MR	238.118
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.27036
PM7_Total_Energy_ev	-11065.63274
PM7_Electronic_Energy_ev	-156326.4392
PM7_Dipole_Debye	3.92627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	764.48
PM7_COSMO_Volue_cubic_ang	1153.41
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	2.5074178222502366
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C)Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)C
InChI	1/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/f/h48-54,63H,47H2
InChI_3D	1S/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/t28-,32-,33-,34-,35-,36+,38-/m0/s1
AuxInfo	1/1/N:24,25,26,27,23,22,2,1,5,6,3,4,32,33,9,10,7,8,34,31,30,36,35,29,28,44,45,42,13,12,11,39,43,40,38,37,14,41,20,17,16,15,18,19,21,47,46,53,48,54,51,49,50,52,55,56,62,59,58,57,60,61,63,64/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)(63,64)/F:24,25,26,27,23,22,2,1,5,6,3,4,32,33,9,10,7,8,34,31,30,36,35,29,28,44,45,42,13,12,11,39,43,40,38,37,14,41,20,17,16,15,18,19,21,47,46,53,48,54,51,49,50,52,55,56,62,59,58,57,60,61,64,63/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;;;;;;s11;s12;s14;s30;;s32;s32;;s33;s15s28;s16s29;s17s34;s18s35;s19;s20s23;s21s31;s24s25s35;s26s27s41;s14;s36;s13s39;s15s38;s19s37;s17s40;s18s41;s16s42;s20s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s64;/rC:;3.5,-2.616,0;-.8675,.4975,0;.8675,.4975,0;4.3675,-2.1185,0;2.6325,-2.1185,0;-.8675,1.5027,0;.8675,1.5027,0;4.3675,-1.1133,0;2.6325,-1.1133,0;0,2.0104,0;3.5,-.6056,0;-4.634,6.3764,0;11.5,2.1444,0;2,3.0104,0;4.5,2.1444,0;-2.134,7.2425,0;.366,6.3764,0;1.866,4.5104,0;7,3.0104,0;8.5,1.1444,0;-5.634,6.3764,0;6,4.0104,0;-1.634,4.3764,0;-2.634,5.3764,0;2.866,6.5104,0;1.866,7.5104,0;0,3.0104,0;3.5,1.1444,0;10.5,2.1444,0;9.5,2.1444,0;-3.134,9.2425,0;-3.134,10.2425,0;-3.134,8.2425,0;-.634,5.3764,0;-3.134,11.2425,0;1,3.0104,0;3.5,2.1444,0;-3.134,7.2425,0;-.634,6.3764,0;1.866,5.5104,0;6,3.0104,0;8.5,2.1444,0;-1.634,5.3764,0;1.866,6.5104,0;12,1.2784,0;-3.134,12.2425,0;-4.134,7.2425,0;2.5,2.1444,0;1,4.0104,0;-1.634,6.3764,0;.866,5.5104,0;5,3.0104,0;7.5,2.1444,0;-4.134,5.5104,0;12,3.0104,0;2.5,3.8764,0;5,1.2784,0;-1.634,8.1085,0;.866,7.2425,0;2.7321,4.0104,0;7.5,3.8764,0;9.366,.6444,0;7.634,.6444,0;0,-.5,0;3.5,-3.116,0;-1.3001,.2469,0;1.3001,.2469,0;4.8002,-2.3692,0;2.1999,-2.3692,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8012,-.8646,0;2.1988,-.8646,0;-5.634,5.8764,0;-5.634,6.8764,0;-6.134,6.3764,0;5.5,4.0104,0;6.5,4.0104,0;6,4.5104,0;-2.134,4.3764,0;-1.134,4.3764,0;-1.634,3.8764,0;-2.634,5.8764,0;-2.634,4.8764,0;-3.134,5.3764,0;2.866,6.0104,0;2.866,7.0104,0;3.366,6.5104,0;2.366,7.5104,0;1.366,7.5104,0;1.866,8.0104,0;0,3.5104,0;-.5,3.0104,0;4,1.1444,0;3,1.1444,0;10.5,2.6444,0;10.5,1.6444,0;9.5,2.6444,0;9.5,1.6444,0;-3.634,9.2425,0;-2.634,9.2425,0;-2.634,10.2425,0;-3.634,10.2425,0;-3.634,8.2425,0;-2.634,8.2425,0;-.634,4.8764,0;-.134,5.3764,0;-2.634,11.2425,0;-3.634,11.2425,0;1,2.5104,0;3.5,2.6444,0;-3.134,6.7425,0;-.634,6.8764,0;2.366,5.5104,0;6,2.5104,0;8.5,2.6444,0;-1.634,5.8764,0;1.366,6.5104,0;12.5,1.2784,0;11.75,.8453,0;-2.701,12.4925,0;-3.567,12.4925,0;-4.384,7.6755,0;2.25,1.7114,0;.567,4.2604,0;-1.884,5.9434,0;.616,5.0774,0;4.75,3.4434,0;7.25,1.7114,0;7.634,.1444,0;
Duplicates	CHEMBL5193277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p0.sdf