CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192069 (2534434)

Formula C₂₁H₁₃ClN₂O₃S

MW 408.86

InChIKey DWWFWTYSQYGSDN-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 -21.92935

PM7_Total_Energy_ev -4456.04649

PM7_Electronic_Energy_ev -33753.43912

PM7_Dipole_Debye 2.44856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 385.79

PM7_COSMO_Volue_cubic_ang 439.92

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.8563310792893133

OPENEYE_Name 4-(4-chlorophenyl)-2-(quinoline-5-carbonylamino)thiophene-3-carboxylic acid

SMILES c1cc(c2cccnc2c1)C(=O)Nc3c(c(cs3)c4ccc(cc4)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc2c1cccn2

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

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

AuxInfo 1/1/N:1,2,6,3,7,4,5,8,9,10,11,13,18,12,15,14,17,16,20,19,21,28,22,23,24,25,26,27/E:(6,7)(8,9)(26,27)/F:1,2,6,3,7,4,5,8,9,10,11,13,18,12,15,14,17,16,20,19,21,28,22,23,24,26,25,27/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;d2;;;d1;s1;d4;s5;s2;;s3;s4d5;d11s13;s6d12;s14;d7s12;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:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-2.5141,-5.8535,0;-1.1095,-6.872,0;;.8707,1.5185,0;-3.1042,-6.6674,0;-1.6995,-7.6858,0;3.4848,1.0014,0;.5074,-4.5409,0;1.7371,0,0;-1.5198,-5.96,0;-.4925,-4.5432,0;.8707,-.4993,0;-.8017,-3.5906,0;1.7414,1.0089,0;-2.6999,-7.5876,0;.0073,-3.0002,0;.8718,-1.4993,0;-1.753,-3.2824,0;2.6125,1.5125,0;.0063,-2.0002,0;1.7383,-1.9984,0;-2.4956,-3.9522,0;-1.9618,-2.3045,0;.8201,-3.5907,0;-3.2869,-8.3972,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-2.7173,-5.3967,0;-.6121,-6.923,0;-.4326,-.2506,0;.8707,2.0185,0;-3.6013,-6.6141,0;-1.4944,-8.1418,0;3.9191,1.2491,0;.801,-4.9456,0;-.427,-1.7507,0;-2.4375,-2.1504,0;

Duplicates CHEMBL5192069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192069.sdf

Formula	C₂₁H₁₃ClN₂O₃S
MW	408.86
InChIKey	DWWFWTYSQYGSDN-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	-21.92935
PM7_Total_Energy_ev	-4456.04649
PM7_Electronic_Energy_ev	-33753.43912
PM7_Dipole_Debye	2.44856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	385.79
PM7_COSMO_Volue_cubic_ang	439.92
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.8563310792893133
OPENEYE_Name	4-(4-chlorophenyl)-2-(quinoline-5-carbonylamino)thiophene-3-carboxylic acid
SMILES	c1cc(c2cccnc2c1)C(=O)Nc3c(c(cs3)c4ccc(cc4)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc2c1cccn2
InChI	1/C21H13ClN2O3S/c22-13-8-6-12(7-9-13)16-11-28-20(18(16)21(26)27)24-19(25)15-3-1-5-17-14(15)4-2-10-23-17/h1-11H,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H13ClN2O3S/c22-13-8-6-12(7-9-13)16-11-28-20(18(16)21(26)27)24-19(25)15-3-1-5-17-14(15)4-2-10-23-17/h1-11H,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,6,3,7,4,5,8,9,10,11,13,18,12,15,14,17,16,20,19,21,28,22,23,24,25,26,27/E:(6,7)(8,9)(26,27)/F:1,2,6,3,7,4,5,8,9,10,11,13,18,12,15,14,17,16,20,19,21,28,22,23,24,26,25,27/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;d2;;;d1;s1;d4;s5;s2;;s3;s4d5;d11s13;s6d12;s14;d7s12;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:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-2.5141,-5.8535,0;-1.1095,-6.872,0;;.8707,1.5185,0;-3.1042,-6.6674,0;-1.6995,-7.6858,0;3.4848,1.0014,0;.5074,-4.5409,0;1.7371,0,0;-1.5198,-5.96,0;-.4925,-4.5432,0;.8707,-.4993,0;-.8017,-3.5906,0;1.7414,1.0089,0;-2.6999,-7.5876,0;.0073,-3.0002,0;.8718,-1.4993,0;-1.753,-3.2824,0;2.6125,1.5125,0;.0063,-2.0002,0;1.7383,-1.9984,0;-2.4956,-3.9522,0;-1.9618,-2.3045,0;.8201,-3.5907,0;-3.2869,-8.3972,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-2.7173,-5.3967,0;-.6121,-6.923,0;-.4326,-.2506,0;.8707,2.0185,0;-3.6013,-6.6141,0;-1.4944,-8.1418,0;3.9191,1.2491,0;.801,-4.9456,0;-.427,-1.7507,0;-2.4375,-2.1504,0;
Duplicates	CHEMBL5192069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192069.sdf