CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108208_p7 (8773)

Formula C₂₅H₃₃N₄O₄S

MW 485.62

InChIKey VBUYWJMBLILCOH-SDVDSDTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.6642

PSA 149.44

MR 136.94

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.78493

PM7_Total_Energy_ev -5613.61814

PM7_Electronic_Energy_ev -55081.69734

PM7_Dipole_Debye 6.13173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.947

PM7_LUMO_Energy_ev -4.159

PM7_COSMO_Area_square_ang 463.09

PM7_COSMO_Volue_cubic_ang 611.53

PM7_Electron_Affinity_ev 4.159

PM7_Ionization_Energy_ev 11.947

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -8.053

PM7_Electronigativity_ev 8.053

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 8.327017077555213

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-(2-hydroxyethyl)-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NCCO

Canonical_SMILES OCCNC(=O)[C@@H]1[NH2+][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)/p+1/fC25H33N4O4S/h26-29H/q+1

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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;.1814,-1.7406,0;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;-.5245,-3.3223,0;-.4209,-4.3169,0;1.814,1.8174,0;1.0014,0,0;-.6282,-2.3276,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;2.6785,.3165,0;-.3172,-5.3115,0;.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;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.3812,2.0679,0;1.4903,-.1047,0;-1.0847,-2.1239,0;3.5465,2.3157,0;2.8148,2.6824,0;-.722,-5.605,0;.9488,-.4972,0;

Duplicates CHEMBL108208_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p7.sdf

Formula	C₂₅H₃₃N₄O₄S
MW	485.62
InChIKey	VBUYWJMBLILCOH-SDVDSDTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.6642
PSA	149.44
MR	136.94
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.78493
PM7_Total_Energy_ev	-5613.61814
PM7_Electronic_Energy_ev	-55081.69734
PM7_Dipole_Debye	6.13173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.947
PM7_LUMO_Energy_ev	-4.159
PM7_COSMO_Area_square_ang	463.09
PM7_COSMO_Volue_cubic_ang	611.53
PM7_Electron_Affinity_ev	4.159
PM7_Ionization_Energy_ev	11.947
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-8.053
PM7_Electronigativity_ev	8.053
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	8.327017077555213
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-(2-hydroxyethyl)-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)[C@@H]1[NH2+][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)/p+1/fC25H33N4O4S/h26-29H/q+1
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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;.1814,-1.7406,0;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;-.5245,-3.3223,0;-.4209,-4.3169,0;1.814,1.8174,0;1.0014,0,0;-.6282,-2.3276,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;2.6785,.3165,0;-.3172,-5.3115,0;.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;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.3812,2.0679,0;1.4903,-.1047,0;-1.0847,-2.1239,0;3.5465,2.3157,0;2.8148,2.6824,0;-.722,-5.605,0;.9488,-.4972,0;
Duplicates	CHEMBL108208_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108208_p7.sdf