CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108576 (9192)

Formula C₄₀H₅₆N₆O₁₀S₂

MW 845.04

InChIKey NWMQELCAXVIKMJ-LRPOVMJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 115

Rotat_Bonds 34

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.85

logP 4.1917

PSA 288.8

MR 222.322

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.99061

PM7_Total_Energy_ev -10095.83582

PM7_Electronic_Energy_ev -137859.87334

PM7_Dipole_Debye 7.7061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 683.4

PM7_COSMO_Volue_cubic_ang 1054.72

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.1385752779120346

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(3~{S})-4-[[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-[[(2~{S})-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)CC(C(=O)NC(C(=O)OC)Cc2ccccc2)NC(=O)C(CCSC)NC=O

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)NC(=O)C[C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)NC(=O)[C@H](CCSC)NC=O

InChI 1/C40H56N6O10S2/c1-25(2)20-30(37(51)45-32(39(53)54)21-26-12-8-6-9-13-26)43-36(50)29(17-19-58-5)42-34(48)23-31(44-35(49)28(41-24-47)16-18-57-4)38(52)46-33(40(55)56-3)22-27-14-10-7-11-15-27/h6-15,24-25,28-33H,16-23H2,1-5H3,(H,41,47)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,52)(H,53,54)/f/h41-46,53H

InChI_3D 1S/C40H56N6O10S2/c1-25(2)20-30(37(51)45-32(39(53)54)21-26-12-8-6-9-13-26)43-36(50)29(17-19-58-5)42-34(48)23-31(44-35(49)28(41-24-47)16-18-57-4)38(52)46-33(40(55)56-3)22-27-14-10-7-11-15-27/h6-15,24-25,28-33H,16-23H2,1-5H3,(H,41,47)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,52)(H,53,54)/t28-,29-,30-,31-,32-,33-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,29,30,32,33,31,26,27,28,13,40,11,12,34,35,37,36,38,39,14,15,16,18,17,19,20,41,42,44,43,45,46,47,48,49,50,52,51,53,55,54,56,57,58/E:(1,2)(8,9)(10,11)(12,13)(14,15)(53,54)/F:21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,29,30,32,33,31,26,27,28,13,40,11,12,34,35,37,36,38,39,14,15,16,18,17,19,20,41,42,44,43,45,46,47,48,49,50,52,51,55,53,54,56,57,58/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s11;s12;s14;;;;s29;s30;s15s29;s16s30;s17s28;s18s31;s19s26;s20s27;s21s22s31;s13s34;s14s35;s15s36;s16s37;s18s38;s17s39;d13;d14;d15;d16;d17;d18;d19;d20;s19;s20s23;s24s32;s25s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s55;/rC:;-7.2783,11.7425,0;-.8675,.4975,0;.8675,.4975,0;-6.7808,10.875,0;-6.7808,12.61,0;-.8675,1.5027,0;.8675,1.5027,0;-5.7756,10.875,0;-5.7756,12.61,0;0,2.0104,0;-5.2679,11.7425,0;3.2321,10.8764,0;-.7679,8.8764,0;.7321,11.7424,0;-1.634,6.3764,0;-1.7679,10.8764,0;-1.5,4.8764,0;1,4.0104,0;-3.2679,12.7425,0;-4.5,5.8764,0;-5.5,4.8764,0;-2.4019,14.2425,0;1.7321,15.7424,0;-5.634,7.3764,0;0,3.0104,0;-4.2679,11.7425,0;-.7679,9.8764,0;1.7321,12.7424,0;-2.634,7.3764,0;-3.5,4.8764,0;1.7321,13.7424,0;-3.634,7.3764,0;1.7321,11.7424,0;-1.634,7.3764,0;-.7679,10.8764,0;-2.5,4.8764,0;0,4.0104,0;-3.2679,11.7425,0;-4.5,4.8764,0;2.7321,11.7424,0;-1.634,8.3764,0;.2321,10.8764,0;-2.5,5.8764,0;-1,4.0104,0;-2.2679,11.7425,0;4.2321,10.8764,0;.0981,8.3764,0;.2321,12.6085,0;-.7679,5.8764,0;-2.2679,10.0104,0;-1,5.7425,0;1.5,4.8764,0;-4.134,13.2425,0;1.5,3.1444,0;-2.4019,13.2425,0;1.7321,14.7424,0;-4.634,7.3764,0;0,-.5,0;-7.7783,11.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-7.0315,10.4423,0;-7.0315,13.0426,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5269,10.4412,0;-5.5269,13.0437,0;2.9821,10.4434,0;-4,5.8764,0;-5,5.8764,0;-4.5,6.3764,0;-5.5,5.3764,0;-5.5,4.3764,0;-6,4.8764,0;-1.9019,14.2425,0;-2.9019,14.2425,0;-2.4019,14.7425,0;1.2321,15.7424,0;2.2321,15.7424,0;1.7321,16.2425,0;-5.634,7.8764,0;-5.634,6.8764,0;-6.134,7.3764,0;.5,3.0104,0;-.5,3.0104,0;-4.2679,11.2425,0;-4.2679,12.2425,0;-.2679,9.8764,0;-1.2679,9.8764,0;2.2321,12.7424,0;1.2321,12.7424,0;-2.634,6.8764,0;-2.634,7.8764,0;-3.5,5.3764,0;-3.5,4.3764,0;1.2321,13.7424,0;2.2321,13.7424,0;-3.634,7.8764,0;-3.634,6.8764,0;1.7321,11.2424,0;-1.134,7.3764,0;-.7679,11.3764,0;-2.5,4.3764,0;0,4.5104,0;-3.2679,11.2425,0;-4.5,4.3764,0;2.9821,12.1755,0;-2.067,8.6264,0;.4821,10.4434,0;-2.933,6.1264,0;-1.25,3.5774,0;-2.0179,12.1755,0;2,3.1444,0;

Duplicates CHEMBL108576

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108576.sdf

Formula	C₄₀H₅₆N₆O₁₀S₂
MW	845.04
InChIKey	NWMQELCAXVIKMJ-LRPOVMJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	115
Rotat_Bonds	34
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.85
logP	4.1917
PSA	288.8
MR	222.322
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.99061
PM7_Total_Energy_ev	-10095.83582
PM7_Electronic_Energy_ev	-137859.87334
PM7_Dipole_Debye	7.7061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	683.4
PM7_COSMO_Volue_cubic_ang	1054.72
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.1385752779120346
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(3~{S})-4-[[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-[[(2~{S})-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)CC(C(=O)NC(C(=O)OC)Cc2ccccc2)NC(=O)C(CCSC)NC=O
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)NC(=O)C[C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)NC(=O)[C@H](CCSC)NC=O
InChI	1/C40H56N6O10S2/c1-25(2)20-30(37(51)45-32(39(53)54)21-26-12-8-6-9-13-26)43-36(50)29(17-19-58-5)42-34(48)23-31(44-35(49)28(41-24-47)16-18-57-4)38(52)46-33(40(55)56-3)22-27-14-10-7-11-15-27/h6-15,24-25,28-33H,16-23H2,1-5H3,(H,41,47)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,52)(H,53,54)/f/h41-46,53H
InChI_3D	1S/C40H56N6O10S2/c1-25(2)20-30(37(51)45-32(39(53)54)21-26-12-8-6-9-13-26)43-36(50)29(17-19-58-5)42-34(48)23-31(44-35(49)28(41-24-47)16-18-57-4)38(52)46-33(40(55)56-3)22-27-14-10-7-11-15-27/h6-15,24-25,28-33H,16-23H2,1-5H3,(H,41,47)(H,42,48)(H,43,50)(H,44,49)(H,45,51)(H,46,52)(H,53,54)/t28-,29-,30-,31-,32-,33-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,29,30,32,33,31,26,27,28,13,40,11,12,34,35,37,36,38,39,14,15,16,18,17,19,20,41,42,44,43,45,46,47,48,49,50,52,51,53,55,54,56,57,58/E:(1,2)(8,9)(10,11)(12,13)(14,15)(53,54)/F:21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,29,30,32,33,31,26,27,28,13,40,11,12,34,35,37,36,38,39,14,15,16,18,17,19,20,41,42,44,43,45,46,47,48,49,50,52,51,55,53,54,56,57,58/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s11;s12;s14;;;;s29;s30;s15s29;s16s30;s17s28;s18s31;s19s26;s20s27;s21s22s31;s13s34;s14s35;s15s36;s16s37;s18s38;s17s39;d13;d14;d15;d16;d17;d18;d19;d20;s19;s20s23;s24s32;s25s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s55;/rC:;-7.2783,11.7425,0;-.8675,.4975,0;.8675,.4975,0;-6.7808,10.875,0;-6.7808,12.61,0;-.8675,1.5027,0;.8675,1.5027,0;-5.7756,10.875,0;-5.7756,12.61,0;0,2.0104,0;-5.2679,11.7425,0;3.2321,10.8764,0;-.7679,8.8764,0;.7321,11.7424,0;-1.634,6.3764,0;-1.7679,10.8764,0;-1.5,4.8764,0;1,4.0104,0;-3.2679,12.7425,0;-4.5,5.8764,0;-5.5,4.8764,0;-2.4019,14.2425,0;1.7321,15.7424,0;-5.634,7.3764,0;0,3.0104,0;-4.2679,11.7425,0;-.7679,9.8764,0;1.7321,12.7424,0;-2.634,7.3764,0;-3.5,4.8764,0;1.7321,13.7424,0;-3.634,7.3764,0;1.7321,11.7424,0;-1.634,7.3764,0;-.7679,10.8764,0;-2.5,4.8764,0;0,4.0104,0;-3.2679,11.7425,0;-4.5,4.8764,0;2.7321,11.7424,0;-1.634,8.3764,0;.2321,10.8764,0;-2.5,5.8764,0;-1,4.0104,0;-2.2679,11.7425,0;4.2321,10.8764,0;.0981,8.3764,0;.2321,12.6085,0;-.7679,5.8764,0;-2.2679,10.0104,0;-1,5.7425,0;1.5,4.8764,0;-4.134,13.2425,0;1.5,3.1444,0;-2.4019,13.2425,0;1.7321,14.7424,0;-4.634,7.3764,0;0,-.5,0;-7.7783,11.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-7.0315,10.4423,0;-7.0315,13.0426,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5269,10.4412,0;-5.5269,13.0437,0;2.9821,10.4434,0;-4,5.8764,0;-5,5.8764,0;-4.5,6.3764,0;-5.5,5.3764,0;-5.5,4.3764,0;-6,4.8764,0;-1.9019,14.2425,0;-2.9019,14.2425,0;-2.4019,14.7425,0;1.2321,15.7424,0;2.2321,15.7424,0;1.7321,16.2425,0;-5.634,7.8764,0;-5.634,6.8764,0;-6.134,7.3764,0;.5,3.0104,0;-.5,3.0104,0;-4.2679,11.2425,0;-4.2679,12.2425,0;-.2679,9.8764,0;-1.2679,9.8764,0;2.2321,12.7424,0;1.2321,12.7424,0;-2.634,6.8764,0;-2.634,7.8764,0;-3.5,5.3764,0;-3.5,4.3764,0;1.2321,13.7424,0;2.2321,13.7424,0;-3.634,7.8764,0;-3.634,6.8764,0;1.7321,11.2424,0;-1.134,7.3764,0;-.7679,11.3764,0;-2.5,4.3764,0;0,4.5104,0;-3.2679,11.2425,0;-4.5,4.3764,0;2.9821,12.1755,0;-2.067,8.6264,0;.4821,10.4434,0;-2.933,6.1264,0;-1.25,3.5774,0;-2.0179,12.1755,0;2,3.1444,0;
Duplicates	CHEMBL108576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108576.sdf