CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196063 (2538824)

Formula C₂₅H₁₈Cl₂N₂O₃S

MW 497.39

InChIKey YWOBYGNDHRRQNU-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 7.7318

PSA 97.88

MR 134.844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.1242

PM7_Total_Energy_ev -5282.10808

PM7_Electronic_Energy_ev -44968.43478

PM7_Dipole_Debye 5.16228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 458.29

PM7_COSMO_Volue_cubic_ang 543.18

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 3.7443210306406685

OPENEYE_Name 3-[[benzyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid

SMILES c1ccc(cc1)CN(c2ccccc2)C(=O)Nc3cc(sc3C(=O)O)c4ccc(c(c4)Cl)Cl

Canonical_SMILES OC(=O)c1sc(cc1NC(=O)N(c1ccccc1)Cc1ccccc1)c1ccc(c(c1)Cl)Cl

InChI 1/C25H18Cl2N2O3S/c26-19-12-11-17(13-20(19)27)22-14-21(23(33-22)24(30)31)28-25(32)29(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,28,32)(H,30,31)/f/h28,30H

InChI_3D 1S/C25H18Cl2N2O3S/c26-19-12-11-17(13-20(19)27)22-14-21(23(33-22)24(30)31)28-25(32)29(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,28,32)(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,25,16,15,17,19,20,18,21,22,23,24,32,33,26,27,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:1,2,3,4,5,6,8,9,10,11,7,12,13,14,25,16,15,17,19,20,18,21,22,23,24,32,33,26,27,30,28,29,31/E:(3,4)(5,6)(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;s7d13;d8s9;d10s11;s14;s12;s13d19;d14s15;d18;s22;;s16;s18s24;s17s24s25;d23;d24;s23;s21s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s30;/rC:5.7562,-2.1181,0;.5395,-5.2812,0;5.1717,-1.3067,0;5.351,-3.0324,0;1.5345,-5.1807,0;-.0497,-4.4731,0;-2.0015,.592,0;4.1719,-1.4105,0;4.3512,-3.1362,0;1.9445,-4.2629,0;.3603,-3.5553,0;-2.9541,.8965,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;1.3594,-3.4456,0;1.0015,0,0;-3.1649,1.8794,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.1175,2.1838,0;-2.6329,3.5355,0;6.2535,-2.0665,0;.3356,-5.7377,0;5.3763,-.8504,0;5.645,-3.4368,0;1.8273,-5.586,0;-.5469,-4.5255,0;-1.8967,.1032,0;3.8797,-1.0048,0;4.1486,-3.5934,0;2.4419,-4.2127,0;.0657,-3.1513,0;-3.3246,.5607,0;-1.0966,2.5774,0;-.2944,-.4041,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;2.9498,2.3912,0;

Duplicates CHEMBL5196063

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196063.sdf

Formula	C₂₅H₁₈Cl₂N₂O₃S
MW	497.39
InChIKey	YWOBYGNDHRRQNU-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	7.7318
PSA	97.88
MR	134.844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.1242
PM7_Total_Energy_ev	-5282.10808
PM7_Electronic_Energy_ev	-44968.43478
PM7_Dipole_Debye	5.16228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	458.29
PM7_COSMO_Volue_cubic_ang	543.18
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	3.7443210306406685
OPENEYE_Name	3-[[benzyl(phenyl)carbamoyl]amino]-5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)CN(c2ccccc2)C(=O)Nc3cc(sc3C(=O)O)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	OC(=O)c1sc(cc1NC(=O)N(c1ccccc1)Cc1ccccc1)c1ccc(c(c1)Cl)Cl
InChI	1/C25H18Cl2N2O3S/c26-19-12-11-17(13-20(19)27)22-14-21(23(33-22)24(30)31)28-25(32)29(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,28,32)(H,30,31)/f/h28,30H
InChI_3D	1S/C25H18Cl2N2O3S/c26-19-12-11-17(13-20(19)27)22-14-21(23(33-22)24(30)31)28-25(32)29(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,28,32)(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,25,16,15,17,19,20,18,21,22,23,24,32,33,26,27,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:1,2,3,4,5,6,8,9,10,11,7,12,13,14,25,16,15,17,19,20,18,21,22,23,24,32,33,26,27,30,28,29,31/E:(3,4)(5,6)(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;s7d13;d8s9;d10s11;s14;s12;s13d19;d14s15;d18;s22;;s16;s18s24;s17s24s25;d23;d24;s23;s21s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s30;/rC:5.7562,-2.1181,0;.5395,-5.2812,0;5.1717,-1.3067,0;5.351,-3.0324,0;1.5345,-5.1807,0;-.0497,-4.4731,0;-2.0015,.592,0;4.1719,-1.4105,0;4.3512,-3.1362,0;1.9445,-4.2629,0;.3603,-3.5553,0;-2.9541,.8965,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;1.3594,-3.4456,0;1.0015,0,0;-3.1649,1.8794,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.1175,2.1838,0;-2.6329,3.5355,0;6.2535,-2.0665,0;.3356,-5.7377,0;5.3763,-.8504,0;5.645,-3.4368,0;1.8273,-5.586,0;-.5469,-4.5255,0;-1.8967,.1032,0;3.8797,-1.0048,0;4.1486,-3.5934,0;2.4419,-4.2127,0;.0657,-3.1513,0;-3.3246,.5607,0;-1.0966,2.5774,0;-.2944,-.4041,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;2.9498,2.3912,0;
Duplicates	CHEMBL5196063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196063.sdf