CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196026_p0 (2538786)

Formula C₄₀H₅₀N₆O₈

MW 742.87

InChIKey MPDIBCOCKBMRHC-LOLQHMHANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.84

logP 3.8942

PSA 209.26

MR 204.397

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.35425

PM7_Total_Energy_ev -9069.87629

PM7_Electronic_Energy_ev -95900.24022

PM7_Dipole_Debye 4.72168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 752.42

PM7_COSMO_Volue_cubic_ang 919.73

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.3488536889897844

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C)CC(=O)O

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C)CC(=O)O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/f/h42-45,48H,41H2

InChI_3D 1S/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/t26-,27-,32+,33-/m0/s1

AuxInfo 1/1/N:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,39,38,15,16,17,29,37,40,18,19,24,20,22,21,23,42,45,46,43,44,41,47,52,53,48,50,49,51,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(48,49)/F:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,39,38,15,16,17,29,37,40,18,19,24,20,22,21,23,42,45,46,43,44,41,47,53,52,48,50,49,51,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;s20s33;s21s30;s22s31;s23s35;s27s28s36;s20;s19s40;s21s37;s22s38;s23s39;d19;d20;d21;d22;d23;d24;s24;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s53;/rC:5.3736,-2.3745,0;10.7425,10.7425,0;5.0306,-3.3139,0;4.736,-1.6041,0;10.245,9.875,0;10.245,11.61,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;9.2397,9.875,0;9.2398,11.61,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;8.732,10.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;6.7321,11.7425,0;5.2321,9.8764,0;3.366,8.3764,0;1.866,6.5104,0;-1.134,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2321,9.8764,0;3.366,6.3764,0;2.4069,-2.8856,0;7.7321,10.7425,0;0,4.0104,0;-.134,6.5104,0;0,3.0104,0;6.7321,10.7425,0;4.2321,9.8764,0;3.366,7.3764,0;.866,6.5104,0;0,2.0104,0;5.866,12.2425,0;.866,5.5104,0;5.7321,10.7425,0;4.2321,8.8764,0;2.366,7.3764,0;-.866,5.5104,0;7.5981,12.2425,0;5.7321,9.0104,0;2.5,8.8764,0;2.366,5.6444,0;-1.634,5.6444,0;-1.634,7.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;11.2425,10.7425,0;5.3511,-3.6977,0;4.9096,-1.1352,0;10.4956,9.4423,0;10.4956,12.0426,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;8.991,9.4412,0;8.991,12.0437,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.2321,9.3764,0;3.2321,10.3764,0;2.7321,9.8764,0;3.866,6.3764,0;2.866,6.3764,0;3.366,5.8764,0;2.4918,-3.3784,0;2.322,-2.3929,0;7.7321,10.2425,0;7.7321,11.2425,0;-.5,4.0104,0;.5,4.0104,0;-.134,7.0104,0;-.134,6.0104,0;-.5,3.0104,0;.5,3.0104,0;6.7321,10.2425,0;4.2321,10.3764,0;3.866,7.3764,0;.866,7.0104,0;5.433,11.9925,0;5.866,12.7425,0;1.299,5.2604,0;5.4821,11.1755,0;4.6651,8.6264,0;2.116,7.8094,0;-2.134,7.3764,0;

Duplicates CHEMBL5196026_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p0.sdf

Formula	C₄₀H₅₀N₆O₈
MW	742.87
InChIKey	MPDIBCOCKBMRHC-LOLQHMHANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.84
logP	3.8942
PSA	209.26
MR	204.397
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.35425
PM7_Total_Energy_ev	-9069.87629
PM7_Electronic_Energy_ev	-95900.24022
PM7_Dipole_Debye	4.72168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	752.42
PM7_COSMO_Volue_cubic_ang	919.73
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.3488536889897844
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C)CC(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C)CC(=O)O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/f/h42-45,48H,41H2
InChI_3D	1S/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/t26-,27-,32+,33-/m0/s1
AuxInfo	1/1/N:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,39,38,15,16,17,29,37,40,18,19,24,20,22,21,23,42,45,46,43,44,41,47,52,53,48,50,49,51,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(48,49)/F:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,39,38,15,16,17,29,37,40,18,19,24,20,22,21,23,42,45,46,43,44,41,47,53,52,48,50,49,51,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;s20s33;s21s30;s22s31;s23s35;s27s28s36;s20;s19s40;s21s37;s22s38;s23s39;d19;d20;d21;d22;d23;d24;s24;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s53;/rC:5.3736,-2.3745,0;10.7425,10.7425,0;5.0306,-3.3139,0;4.736,-1.6041,0;10.245,9.875,0;10.245,11.61,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;9.2397,9.875,0;9.2398,11.61,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;8.732,10.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;6.7321,11.7425,0;5.2321,9.8764,0;3.366,8.3764,0;1.866,6.5104,0;-1.134,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2321,9.8764,0;3.366,6.3764,0;2.4069,-2.8856,0;7.7321,10.7425,0;0,4.0104,0;-.134,6.5104,0;0,3.0104,0;6.7321,10.7425,0;4.2321,9.8764,0;3.366,7.3764,0;.866,6.5104,0;0,2.0104,0;5.866,12.2425,0;.866,5.5104,0;5.7321,10.7425,0;4.2321,8.8764,0;2.366,7.3764,0;-.866,5.5104,0;7.5981,12.2425,0;5.7321,9.0104,0;2.5,8.8764,0;2.366,5.6444,0;-1.634,5.6444,0;-1.634,7.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;11.2425,10.7425,0;5.3511,-3.6977,0;4.9096,-1.1352,0;10.4956,9.4423,0;10.4956,12.0426,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;8.991,9.4412,0;8.991,12.0437,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.2321,9.3764,0;3.2321,10.3764,0;2.7321,9.8764,0;3.866,6.3764,0;2.866,6.3764,0;3.366,5.8764,0;2.4918,-3.3784,0;2.322,-2.3929,0;7.7321,10.2425,0;7.7321,11.2425,0;-.5,4.0104,0;.5,4.0104,0;-.134,7.0104,0;-.134,6.0104,0;-.5,3.0104,0;.5,3.0104,0;6.7321,10.2425,0;4.2321,10.3764,0;3.866,7.3764,0;.866,7.0104,0;5.433,11.9925,0;5.866,12.7425,0;1.299,5.2604,0;5.4821,11.1755,0;4.6651,8.6264,0;2.116,7.8094,0;-2.134,7.3764,0;
Duplicates	CHEMBL5196026_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p0.sdf