CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196549 (2539351)

Formula C₁₉H₁₁ClF₃NO₄S

MW 441.81

InChIKey VXCDOVJCDZMFTR-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

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 6.18

logP 5.9906

PSA 103.87

MR 102.622

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.35907

PM7_Total_Energy_ev -5690.48695

PM7_Electronic_Energy_ev -40853.99343

PM7_Dipole_Debye 5.99221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 381.41

PM7_COSMO_Volue_cubic_ang 446.96

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.4174414866255143

OPENEYE_Name 4-(4-chlorophenyl)-2-[[2-(trifluoromethoxy)benzoyl]amino]thiophene-3-carboxylic acid

SMILES c1ccc(c(c1)C(=O)Nc2c(c(cs2)c3ccc(cc3)Cl)C(=O)O)OC(F)(F)F

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1ccccc1OC(F)(F)F

InChI 1/C19H11ClF3NO4S/c20-11-7-5-10(6-8-11)13-9-29-17(15(13)18(26)27)24-16(25)12-3-1-2-4-14(12)28-19(21,22)23/h1-9H,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C19H11ClF3NO4S/c20-11-7-5-10(6-8-11)13-9-29-17(15(13)18(26)27)24-16(25)12-3-1-2-4-14(12)28-19(21,22)23/h1-9H,(H,24,25)(H,26,27)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,15,12,11,14,13,17,16,18,19,29,25,26,27,20,21,22,23,24,28/E:(5,6)(7,8)(21,22,23)(26,27)/F:1,2,5,6,3,4,7,8,9,10,15,12,11,14,13,17,16,18,19,29,25,26,27,20,21,23,22,24,28/E:(5,6)(7,8)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOFFFSClHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d9s10;d5;s11;d6s12;s7d8;d13;s12;s13;;s16s17;d17;d18;s18;s14s19;s19;s19;s19;s9s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s23;/rC:4.5845,3.8363,0;5.3307,3.1705,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;3.633,3.5286,0;5.1232,2.1869,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;4.1696,1.8692,0;-2.2143,-3.0393,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;4.5526,-.5111,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;3.8084,.1569,0;5.2206,.2331,0;3.8846,-1.2553,0;5.2968,-1.1791,0;.5008,1.5426,0;-2.8031,-3.8476,0;4.6877,4.3256,0;5.8057,3.3264,0;-.125,-2.3796,0;-2.2267,-.8484,0;3.2614,3.8631,0;5.4963,1.854,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5196549

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196549.sdf

Formula	C₁₉H₁₁ClF₃NO₄S
MW	441.81
InChIKey	VXCDOVJCDZMFTR-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
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	6.18
logP	5.9906
PSA	103.87
MR	102.622
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.35907
PM7_Total_Energy_ev	-5690.48695
PM7_Electronic_Energy_ev	-40853.99343
PM7_Dipole_Debye	5.99221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	381.41
PM7_COSMO_Volue_cubic_ang	446.96
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.4174414866255143
OPENEYE_Name	4-(4-chlorophenyl)-2-[[2-(trifluoromethoxy)benzoyl]amino]thiophene-3-carboxylic acid
SMILES	c1ccc(c(c1)C(=O)Nc2c(c(cs2)c3ccc(cc3)Cl)C(=O)O)OC(F)(F)F
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1ccccc1OC(F)(F)F
InChI	1/C19H11ClF3NO4S/c20-11-7-5-10(6-8-11)13-9-29-17(15(13)18(26)27)24-16(25)12-3-1-2-4-14(12)28-19(21,22)23/h1-9H,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C19H11ClF3NO4S/c20-11-7-5-10(6-8-11)13-9-29-17(15(13)18(26)27)24-16(25)12-3-1-2-4-14(12)28-19(21,22)23/h1-9H,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,15,12,11,14,13,17,16,18,19,29,25,26,27,20,21,22,23,24,28/E:(5,6)(7,8)(21,22,23)(26,27)/F:1,2,5,6,3,4,7,8,9,10,15,12,11,14,13,17,16,18,19,29,25,26,27,20,21,23,22,24,28/E:(5,6)(7,8)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOFFFSClHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d9s10;d5;s11;d6s12;s7d8;d13;s12;s13;;s16s17;d17;d18;s18;s14s19;s19;s19;s19;s9s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s23;/rC:4.5845,3.8363,0;5.3307,3.1705,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;3.633,3.5286,0;5.1232,2.1869,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;4.1696,1.8692,0;-2.2143,-3.0393,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;4.5526,-.5111,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;3.8084,.1569,0;5.2206,.2331,0;3.8846,-1.2553,0;5.2968,-1.1791,0;.5008,1.5426,0;-2.8031,-3.8476,0;4.6877,4.3256,0;5.8057,3.3264,0;-.125,-2.3796,0;-2.2267,-.8484,0;3.2614,3.8631,0;5.4963,1.854,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5196549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196549.sdf