CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07806_p7 (7292)

Formula C₂₃H₂₇N₃O₄S

MW 441.54

InChIKey UDMBRVGTYILYDX-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 3.2494

PSA 137.41

MR 124.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.36438

PM7_Total_Energy_ev -5105.8508

PM7_Electronic_Energy_ev -45947.48645

PM7_Dipole_Debye 15.63897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 427.09

PM7_COSMO_Volue_cubic_ang 538.67

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.09722246105919

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

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

Canonical_SMILES O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)C(=O)NCc1ccccc1)Cc1ccccc1

InChI 1/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/f/h24-26H

InChI_3D 1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/p+1/t18-,19+,21-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,21,22,11,12,14,23,16,15,17,13,18,25,26,24,28,29,27,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;s11s14;s12;s15s17;s16s17;s15s22;s14s23;d13;d14;d15;s13;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s24;/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;1.814,1.8174,0;1.0014,0,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;1.0946,-2.1481,0;.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;1.3812,2.0679,0;1.4903,-.1047,0;3.5465,2.3157,0;2.8148,2.6824,0;.9488,-.4972,0;

Duplicates DB07806_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07806_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07806_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07806_p7.sdf

Formula	C₂₃H₂₇N₃O₄S
MW	441.54
InChIKey	UDMBRVGTYILYDX-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	3.2494
PSA	137.41
MR	124.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.36438
PM7_Total_Energy_ev	-5105.8508
PM7_Electronic_Energy_ev	-45947.48645
PM7_Dipole_Debye	15.63897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	427.09
PM7_COSMO_Volue_cubic_ang	538.67
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.09722246105919
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)[O-]
Canonical_SMILES	O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)C(=O)NCc1ccccc1)Cc1ccccc1
InChI	1/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/f/h24-26H
InChI_3D	1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/p+1/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,21,22,11,12,14,23,16,15,17,13,18,25,26,24,28,29,27,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;s11s14;s12;s15s17;s16s17;s15s22;s14s23;d13;d14;d15;s13;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s24;/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;1.814,1.8174,0;1.0014,0,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;1.0946,-2.1481,0;.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;1.3812,2.0679,0;1.4903,-.1047,0;3.5465,2.3157,0;2.8148,2.6824,0;.9488,-.4972,0;
Duplicates	DB07806_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07806_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07806_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07806_p7.sdf