CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188013_t0 (2529954)

Formula C₂₁H₁₇NO₅S

MW 395.43

InChIKey CLNUHKVWGHJTQP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.0014

PSA 118

MR 107.649

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.28807

PM7_Total_Energy_ev -4647.8716

PM7_Electronic_Energy_ev -34694.30781

PM7_Dipole_Debye 3.36836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 402.89

PM7_COSMO_Volue_cubic_ang 445.33

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.605820850202429

OPENEYE_Name 4-[(~{Z})-(5-anilino-4-ethoxycarbonyl-3-oxo-2-thienylidene)methyl]benzoic acid

SMILES c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(cc2)C(=O)O)/C1=O

InChI 1/C21H17NO5S/c1-2-27-21(26)17-18(23)16(12-13-8-10-14(11-9-13)20(24)25)28-19(17)22-15-6-4-3-5-7-15/h3-12,22H,2H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H17NO5S/c1-2-27-21(26)17-18(23)16(12-13-8-10-14(11-9-13)20(24)25)28-19(17)22-15-6-4-3-5-7-15/h3-12,22H,2H2,1H3,(H,24,25)/b16-12-

AuxInfo 1/1/N:20,21,1,2,3,8,9,4,5,6,7,17,10,11,12,16,13,15,14,18,19,22,23,24,26,25,27,28/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:20,21,1,2,3,8,9,4,5,6,7,17,10,11,12,16,13,15,14,18,19,22,23,26,24,25,27,28/E:(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s13;s15;s10w16;s11;s13;;s20;s12s14;d15;d18;d19;s18;s19s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s20;s21;s21;s22;s26;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4265,2.5423,0;1.7299,2.9054,0;3.6368,3.5252,0;1.9403,3.8883,0;-.7233,2.9158,0;-2.4202,2.5543,0;2.4741,2.2373,0;2.8948,4.2032,0;-1.466,2.2385,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;3.1041,5.1811,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.3619,5.8512,0;-1.5832,-.7024,0;4.0556,5.4888,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7971,2.2066,0;1.2544,2.7508,0;4.113,3.6776,0;1.5682,4.2223,0;-.2472,2.7629,0;-2.7926,2.2207,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;4.1602,5.9777,0;

Duplicates CHEMBL5188013_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188013_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188013_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188013_t0.sdf

Formula	C₂₁H₁₇NO₅S
MW	395.43
InChIKey	CLNUHKVWGHJTQP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.0014
PSA	118
MR	107.649
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.28807
PM7_Total_Energy_ev	-4647.8716
PM7_Electronic_Energy_ev	-34694.30781
PM7_Dipole_Debye	3.36836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	402.89
PM7_COSMO_Volue_cubic_ang	445.33
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.605820850202429
OPENEYE_Name	4-[(~{Z})-(5-anilino-4-ethoxycarbonyl-3-oxo-2-thienylidene)methyl]benzoic acid
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(cc2)C(=O)O)/C1=O
InChI	1/C21H17NO5S/c1-2-27-21(26)17-18(23)16(12-13-8-10-14(11-9-13)20(24)25)28-19(17)22-15-6-4-3-5-7-15/h3-12,22H,2H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H17NO5S/c1-2-27-21(26)17-18(23)16(12-13-8-10-14(11-9-13)20(24)25)28-19(17)22-15-6-4-3-5-7-15/h3-12,22H,2H2,1H3,(H,24,25)/b16-12-
AuxInfo	1/1/N:20,21,1,2,3,8,9,4,5,6,7,17,10,11,12,16,13,15,14,18,19,22,23,24,26,25,27,28/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:20,21,1,2,3,8,9,4,5,6,7,17,10,11,12,16,13,15,14,18,19,22,23,26,24,25,27,28/E:(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s13;s15;s10w16;s11;s13;;s20;s12s14;d15;d18;d19;s18;s19s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s20;s21;s21;s22;s26;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4265,2.5423,0;1.7299,2.9054,0;3.6368,3.5252,0;1.9403,3.8883,0;-.7233,2.9158,0;-2.4202,2.5543,0;2.4741,2.2373,0;2.8948,4.2032,0;-1.466,2.2385,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;3.1041,5.1811,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.3619,5.8512,0;-1.5832,-.7024,0;4.0556,5.4888,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7971,2.2066,0;1.2544,2.7508,0;4.113,3.6776,0;1.5682,4.2223,0;-.2472,2.7629,0;-2.7926,2.2207,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;4.1602,5.9777,0;
Duplicates	CHEMBL5188013_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188013_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188013_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188013_t0.sdf