CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104375_p0 (4545)

Formula C₃₄H₄₁N₅O₅S

MW 631.79

InChIKey KMGABVMIQPZZHU-XPAVLPOONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.17

logP 4.0056

PSA 187.95

MR 177.793

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.00531

PM7_Total_Energy_ev -7315.43115

PM7_Electronic_Energy_ev -82750.0464

PM7_Dipole_Debye 4.92637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 572.56

PM7_COSMO_Volue_cubic_ang 797.37

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.5494202239943706

OPENEYE_Name (2~{R},4~{S})-~{N}-[(1~{R},2~{R})-4-amino-1-benzyl-2-hydroxy-4-oxo-butyl]-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)N)O

Canonical_SMILES NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O

InChI 1/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/f/h36-38H,35H2

InChI_3D 1S/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/t25-,26-,29-,30+,33-/m1/s1

AuxInfo 1/1/N:26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,29,28,31,30,17,16,18,33,34,21,20,32,23,22,19,24,25,36,38,37,39,35,44,42,41,43,40,45/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;;s23;s25;s25;s16s20;s17;s18;s21;s22s24;s29;s31s33;s23s24;s21;s19s33;s22s30;s20s32;d19;d20;d21;d22;s34;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s44;/rC:3.8244,7.0206,0;-4.591,-2.992,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;-4.1861,-2.0776,0;-4.0063,-3.8032,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;-3.1863,-1.9734,0;-3.0065,-3.699,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;-2.5915,-2.7836,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;2.3816,-2.2654,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;-1.5969,-2.6799,0;4.4115,1.3148,0;1.387,-2.369,0;1.814,1.8174,0;-.6022,-2.5763,0;.3924,-2.4726,0;1.0014,0,0;2.9687,-3.0749,0;-.7059,-1.5817,0;3.546,1.8157,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;2.7891,-1.3522,0;2.6785,.3165,0;.496,-3.4673,0;.5007,1.5426,0;4.0749,7.4533,0;-5.0883,-3.0438,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;-4.4803,-1.6732,0;-4.2107,-4.2595,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;-2.9839,-1.5162,0;-2.7142,-4.1047,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.7494,4.1646,0;1.8838,4.6654,0;-1.6487,-2.1826,0;-1.545,-3.1773,0;4.1611,.882,0;4.662,1.7476,0;1.4388,-2.8663,0;1.3352,-1.8717,0;1.3812,2.0679,0;-.5504,-3.0736,0;.3405,-1.9753,0;1.2948,-.4048,0;2.7649,-3.5315,0;3.466,-3.0231,0;-1.1625,-1.3779,0;3.5465,2.3157,0;2.8148,2.6824,0;.9526,-3.671,0;

Duplicates CHEMBL104375_p0;CHEMBL319872_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p0.sdf

Formula	C₃₄H₄₁N₅O₅S
MW	631.79
InChIKey	KMGABVMIQPZZHU-XPAVLPOONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.17
logP	4.0056
PSA	187.95
MR	177.793
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.00531
PM7_Total_Energy_ev	-7315.43115
PM7_Electronic_Energy_ev	-82750.0464
PM7_Dipole_Debye	4.92637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	572.56
PM7_COSMO_Volue_cubic_ang	797.37
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.5494202239943706
OPENEYE_Name	(2~{R},4~{S})-~{N}-[(1~{R},2~{R})-4-amino-1-benzyl-2-hydroxy-4-oxo-butyl]-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)N)O
Canonical_SMILES	NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O
InChI	1/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/f/h36-38H,35H2
InChI_3D	1S/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/t25-,26-,29-,30+,33-/m1/s1
AuxInfo	1/1/N:26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,29,28,31,30,17,16,18,33,34,21,20,32,23,22,19,24,25,36,38,37,39,35,44,42,41,43,40,45/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;;s23;s25;s25;s16s20;s17;s18;s21;s22s24;s29;s31s33;s23s24;s21;s19s33;s22s30;s20s32;d19;d20;d21;d22;s34;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s44;/rC:3.8244,7.0206,0;-4.591,-2.992,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;-4.1861,-2.0776,0;-4.0063,-3.8032,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;-3.1863,-1.9734,0;-3.0065,-3.699,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;-2.5915,-2.7836,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;2.3816,-2.2654,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;-1.5969,-2.6799,0;4.4115,1.3148,0;1.387,-2.369,0;1.814,1.8174,0;-.6022,-2.5763,0;.3924,-2.4726,0;1.0014,0,0;2.9687,-3.0749,0;-.7059,-1.5817,0;3.546,1.8157,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;2.7891,-1.3522,0;2.6785,.3165,0;.496,-3.4673,0;.5007,1.5426,0;4.0749,7.4533,0;-5.0883,-3.0438,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;-4.4803,-1.6732,0;-4.2107,-4.2595,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;-2.9839,-1.5162,0;-2.7142,-4.1047,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.7494,4.1646,0;1.8838,4.6654,0;-1.6487,-2.1826,0;-1.545,-3.1773,0;4.1611,.882,0;4.662,1.7476,0;1.4388,-2.8663,0;1.3352,-1.8717,0;1.3812,2.0679,0;-.5504,-3.0736,0;.3405,-1.9753,0;1.2948,-.4048,0;2.7649,-3.5315,0;3.466,-3.0231,0;-1.1625,-1.3779,0;3.5465,2.3157,0;2.8148,2.6824,0;.9526,-3.671,0;
Duplicates	CHEMBL104375_p0;CHEMBL319872_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p0.sdf