CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195591 (2538327)

Formula C₁₈H₁₃Cl₂N₃O₃S

MW 422.29

InChIKey NJDWOBTUIMLORJ-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.6007

PSA 119.56

MR 106.52

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.95253

PM7_Total_Energy_ev -4541.54359

PM7_Electronic_Energy_ev -32775.10837

PM7_Dipole_Debye 6.92936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 400.28

PM7_COSMO_Volue_cubic_ang 441.82

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.806392083618917

OPENEYE_Name 5-(3,4-dichlorophenyl)-3-(3-pyridylmethylcarbamoylamino)thiophene-2-carboxylic acid

SMILES c1cc(cnc1)CNC(=O)Nc2cc(sc2C(=O)O)c3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(Nc1cc(sc1C(=O)O)c1ccc(c(c1)Cl)Cl)NCc1cccnc1

InChI 1/C18H13Cl2N3O3S/c19-12-4-3-11(6-13(12)20)15-7-14(16(27-15)17(24)25)23-18(26)22-9-10-2-1-5-21-8-10/h1-8H,9H2,(H,24,25)(H2,22,23,26)/f/h22-24H

InChI_3D 1S/C18H13Cl2N3O3S/c19-12-4-3-11(6-13(12)20)15-7-14(16(27-15)17(24)25)23-18(26)22-9-10-2-1-5-21-8-10/h1-8H,9H2,(H,24,25)(H2,22,23,26)

AuxInfo 1/1/N:1,3,2,4,7,5,6,8,18,10,9,12,13,11,14,15,16,17,26,27,19,21,20,22,24,23,25/E:(24,25)/F:1,3,2,4,7,5,6,8,18,10,9,12,13,11,14,15,16,17,26,27,19,21,20,24,22,23,25/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s2d5;s3d8;s6;s4;s5d12;d6s9;d11;s15;;s10;d7s8;s11s17;s17s18;d16;d17;s16;s14s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s21;s24;/rC:-.8675,.4975,0;6.1003,2.9157,0;;6.5029,3.8311,0;7.6866,2.2126,0;5.3018,.9872,0;-.8675,1.5027,0;.8675,1.5027,0;6.6871,2.1059,0;.8675,.4975,0;5.1969,-.0088,0;7.5025,3.9378,0;8.0994,3.1291,0;6.2805,1.1923,0;6.1108,-.4186,0;6.3171,-1.3971,0;3.4648,-.0063,0;1.7328,-.0038,0;0,2.0104,0;4.3301,-.5075,0;2.5981,-.505,0;5.5728,-2.065,0;3.4663,.9937,0;7.2676,-1.7077,0;6.7835,.3275,0;7.905,4.8532,0;9.0937,3.2352,0;-1.3001,.2469,0;5.6031,2.8626,0;0,-.5,0;6.2078,4.2347,0;7.98,1.8077,0;4.9308,1.3224,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.3294,-1.0075,0;2.5974,-1.005,0;7.3708,-2.1969,0;

Duplicates CHEMBL5195591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195591.sdf

Formula	C₁₈H₁₃Cl₂N₃O₃S
MW	422.29
InChIKey	NJDWOBTUIMLORJ-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.6007
PSA	119.56
MR	106.52
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.95253
PM7_Total_Energy_ev	-4541.54359
PM7_Electronic_Energy_ev	-32775.10837
PM7_Dipole_Debye	6.92936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	400.28
PM7_COSMO_Volue_cubic_ang	441.82
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.806392083618917
OPENEYE_Name	5-(3,4-dichlorophenyl)-3-(3-pyridylmethylcarbamoylamino)thiophene-2-carboxylic acid
SMILES	c1cc(cnc1)CNC(=O)Nc2cc(sc2C(=O)O)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(Nc1cc(sc1C(=O)O)c1ccc(c(c1)Cl)Cl)NCc1cccnc1
InChI	1/C18H13Cl2N3O3S/c19-12-4-3-11(6-13(12)20)15-7-14(16(27-15)17(24)25)23-18(26)22-9-10-2-1-5-21-8-10/h1-8H,9H2,(H,24,25)(H2,22,23,26)/f/h22-24H
InChI_3D	1S/C18H13Cl2N3O3S/c19-12-4-3-11(6-13(12)20)15-7-14(16(27-15)17(24)25)23-18(26)22-9-10-2-1-5-21-8-10/h1-8H,9H2,(H,24,25)(H2,22,23,26)
AuxInfo	1/1/N:1,3,2,4,7,5,6,8,18,10,9,12,13,11,14,15,16,17,26,27,19,21,20,22,24,23,25/E:(24,25)/F:1,3,2,4,7,5,6,8,18,10,9,12,13,11,14,15,16,17,26,27,19,21,20,24,22,23,25/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s2d5;s3d8;s6;s4;s5d12;d6s9;d11;s15;;s10;d7s8;s11s17;s17s18;d16;d17;s16;s14s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s21;s24;/rC:-.8675,.4975,0;6.1003,2.9157,0;;6.5029,3.8311,0;7.6866,2.2126,0;5.3018,.9872,0;-.8675,1.5027,0;.8675,1.5027,0;6.6871,2.1059,0;.8675,.4975,0;5.1969,-.0088,0;7.5025,3.9378,0;8.0994,3.1291,0;6.2805,1.1923,0;6.1108,-.4186,0;6.3171,-1.3971,0;3.4648,-.0063,0;1.7328,-.0038,0;0,2.0104,0;4.3301,-.5075,0;2.5981,-.505,0;5.5728,-2.065,0;3.4663,.9937,0;7.2676,-1.7077,0;6.7835,.3275,0;7.905,4.8532,0;9.0937,3.2352,0;-1.3001,.2469,0;5.6031,2.8626,0;0,-.5,0;6.2078,4.2347,0;7.98,1.8077,0;4.9308,1.3224,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.3294,-1.0075,0;2.5974,-1.005,0;7.3708,-2.1969,0;
Duplicates	CHEMBL5195591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195591.sdf