CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190921 (2533183)

Formula C₂₁H₁₃ClN₂O₃S

MW 408.86

InChIKey ZWKINVSCIQWRSP-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.6402

PSA 107.53

MR 111.24

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.60079

PM7_Total_Energy_ev -4456.06954

PM7_Electronic_Energy_ev -34288.56918

PM7_Dipole_Debye 8.70619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 378.63

PM7_COSMO_Volue_cubic_ang 437

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 4.042450963474259

OPENEYE_Name 4-(4-chlorophenyl)-2-(quinoline-8-carbonylamino)thiophene-3-carboxylic acid

SMILES c1cc2cccnc2c(c1)C(=O)Nc3c(c(cs3)c4ccc(cc4)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc2c1nccc2

InChI 1/C21H13ClN2O3S/c22-14-8-6-12(7-9-14)16-11-28-20(17(16)21(26)27)24-19(25)15-5-1-3-13-4-2-10-23-18(13)15/h1-11H,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H13ClN2O3S/c22-14-8-6-12(7-9-14)16-11-28-20(17(16)21(26)27)24-19(25)15-5-1-3-13-4-2-10-23-18(13)15/h1-11H,(H,24,25)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11,13,12,18,15,14,16,17,20,19,21,28,22,23,24,25,26,27/E:(6,7)(8,9)(26,27)/F:1,2,3,4,7,5,6,8,9,10,11,13,12,18,15,14,16,17,20,19,21,28,22,23,24,26,25,27/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;s2;;s3s4;s5d6;d11s13;d7;s14;d12s15;s8d9;d16;s15;s16;d10s17;s19s20;d20;d21;s21;s11s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s26;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-2.5199,6.8691,0;-1.1163,7.8891,0;0,1.0089,0;-3.1108,7.6823,0;-1.7072,8.7022,0;3.4848,1.0014,0;.5031,5.5597,0;1.7371,0,0;-1.5256,6.9766,0;-.4969,5.5609,0;.8707,1.5185,0;-.805,4.608,0;1.7414,1.0089,0;-2.7075,8.603,0;.0047,4.0185,0;.8707,2.5185,0;-1.756,4.2988,0;2.6125,1.5125,0;.0047,3.0185,0;1.7367,3.0185,0;-2.4993,4.9678,0;-1.9637,3.3206,0;.8168,4.6098,0;-3.2953,9.4119,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-2.7225,6.412,0;-.619,7.9406,0;-.4338,1.2576,0;-3.6079,7.6285,0;-1.5025,9.1584,0;3.9191,1.2491,0;.7962,5.9648,0;-.4283,2.7685,0;-2.4392,3.166,0;

Duplicates CHEMBL5190921

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190921.sdf

Formula	C₂₁H₁₃ClN₂O₃S
MW	408.86
InChIKey	ZWKINVSCIQWRSP-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.6402
PSA	107.53
MR	111.24
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.60079
PM7_Total_Energy_ev	-4456.06954
PM7_Electronic_Energy_ev	-34288.56918
PM7_Dipole_Debye	8.70619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	378.63
PM7_COSMO_Volue_cubic_ang	437
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	4.042450963474259
OPENEYE_Name	4-(4-chlorophenyl)-2-(quinoline-8-carbonylamino)thiophene-3-carboxylic acid
SMILES	c1cc2cccnc2c(c1)C(=O)Nc3c(c(cs3)c4ccc(cc4)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc2c1nccc2
InChI	1/C21H13ClN2O3S/c22-14-8-6-12(7-9-14)16-11-28-20(17(16)21(26)27)24-19(25)15-5-1-3-13-4-2-10-23-18(13)15/h1-11H,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H13ClN2O3S/c22-14-8-6-12(7-9-14)16-11-28-20(17(16)21(26)27)24-19(25)15-5-1-3-13-4-2-10-23-18(13)15/h1-11H,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11,13,12,18,15,14,16,17,20,19,21,28,22,23,24,25,26,27/E:(6,7)(8,9)(26,27)/F:1,2,3,4,7,5,6,8,9,10,11,13,12,18,15,14,16,17,20,19,21,28,22,23,24,26,25,27/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;s2;;s3s4;s5d6;d11s13;d7;s14;d12s15;s8d9;d16;s15;s16;d10s17;s19s20;d20;d21;s21;s11s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s26;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-2.5199,6.8691,0;-1.1163,7.8891,0;0,1.0089,0;-3.1108,7.6823,0;-1.7072,8.7022,0;3.4848,1.0014,0;.5031,5.5597,0;1.7371,0,0;-1.5256,6.9766,0;-.4969,5.5609,0;.8707,1.5185,0;-.805,4.608,0;1.7414,1.0089,0;-2.7075,8.603,0;.0047,4.0185,0;.8707,2.5185,0;-1.756,4.2988,0;2.6125,1.5125,0;.0047,3.0185,0;1.7367,3.0185,0;-2.4993,4.9678,0;-1.9637,3.3206,0;.8168,4.6098,0;-3.2953,9.4119,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-2.7225,6.412,0;-.619,7.9406,0;-.4338,1.2576,0;-3.6079,7.6285,0;-1.5025,9.1584,0;3.9191,1.2491,0;.7962,5.9648,0;-.4283,2.7685,0;-2.4392,3.166,0;
Duplicates	CHEMBL5190921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190921.sdf