CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108208_p0 (8772)

Formula C₂₅H₃₂N₄O₄S

MW 484.61

InChIKey VBUYWJMBLILCOH-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.45

PSA 144.86

MR 135.978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.69579

PM7_Total_Energy_ev -5606.38656

PM7_Electronic_Energy_ev -55101.53497

PM7_Dipole_Debye 2.98529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 451.02

PM7_COSMO_Volue_cubic_ang 606.67

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.88317461393375

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

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

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

InChI 1/C25H32N4O4S/c1-25(2)21(23(33)26-13-14-30)29-24(34-25)20(22(32)27-16-18-11-7-4-8-12-18)28-19(31)15-17-9-5-3-6-10-17/h3-12,20-21,24,29-30H,13-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/f/h26-28H

InChI_3D 1S/C25H32N4O4S/c1-25(2)21(23(33)26-13-14-30)29-24(34-25)20(22(32)27-16-18-11-7-4-8-12-18)28-19(31)15-17-9-5-3-6-10-17/h3-12,20-21,24,29-30H,13-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/t20-,21+,24-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,23,24,21,22,11,12,14,25,16,15,13,17,18,27,28,29,26,33,31,32,30,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;s11s14;s12;;s23;s15s17;s16s17;s13s23;s15s22;s14s25;d13;d14;d15;s24;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s33;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;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;4.4115,1.3148,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0014,0,0;-.7059,-1.5817,0;3.546,1.8157,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;2.6785,.3165,0;-.3949,-4.5655,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;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;4.1611,.882,0;4.662,1.7476,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.2948,-.4048,0;-1.1625,-1.3779,0;3.5465,2.3157,0;2.8148,2.6824,0;-.7997,-4.8591,0;

Duplicates CHEMBL108208_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p0.sdf

Formula	C₂₅H₃₂N₄O₄S
MW	484.61
InChIKey	VBUYWJMBLILCOH-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.45
PSA	144.86
MR	135.978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.69579
PM7_Total_Energy_ev	-5606.38656
PM7_Electronic_Energy_ev	-55101.53497
PM7_Dipole_Debye	2.98529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	451.02
PM7_COSMO_Volue_cubic_ang	606.67
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.88317461393375
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-(2-hydroxyethyl)-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1
InChI	1/C25H32N4O4S/c1-25(2)21(23(33)26-13-14-30)29-24(34-25)20(22(32)27-16-18-11-7-4-8-12-18)28-19(31)15-17-9-5-3-6-10-17/h3-12,20-21,24,29-30H,13-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/f/h26-28H
InChI_3D	1S/C25H32N4O4S/c1-25(2)21(23(33)26-13-14-30)29-24(34-25)20(22(32)27-16-18-11-7-4-8-12-18)28-19(31)15-17-9-5-3-6-10-17/h3-12,20-21,24,29-30H,13-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/t20-,21+,24-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,23,24,21,22,11,12,14,25,16,15,13,17,18,27,28,29,26,33,31,32,30,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;s11s14;s12;;s23;s15s17;s16s17;s13s23;s15s22;s14s25;d13;d14;d15;s24;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s33;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;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;4.4115,1.3148,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0014,0,0;-.7059,-1.5817,0;3.546,1.8157,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;2.6785,.3165,0;-.3949,-4.5655,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;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;4.1611,.882,0;4.662,1.7476,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.2948,-.4048,0;-1.1625,-1.3779,0;3.5465,2.3157,0;2.8148,2.6824,0;-.7997,-4.8591,0;
Duplicates	CHEMBL108208_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p0.sdf