CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198613 (2541537)

Formula C₁₇H₁₂F₃N₃O₄S

MW 411.36

InChIKey PMPHWMBWIBMSMD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 4.5439

PSA 109.67

MR 92.639

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.20188

PM7_Total_Energy_ev -5562.23047

PM7_Electronic_Energy_ev -41228.61895

PM7_Dipole_Debye 4.35632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -1.696

PM7_COSMO_Area_square_ang 336.92

PM7_COSMO_Volue_cubic_ang 420.05

PM7_Electron_Affinity_ev 1.696

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.6855

PM7_Electronigativity_ev 5.6855

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 4.051248308058654

OPENEYE_Name 1-[3-(benzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

SMILES c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C(F)(F)F

Canonical_SMILES OC(=O)c1cnn(c1C(F)(F)F)c1cccc(c1)NS(=O)(=O)c1ccccc1

InChI 1/C17H12F3N3O4S/c18-17(19,20)15-14(16(24)25)10-21-23(15)12-6-4-5-11(9-12)22-28(26,27)13-7-2-1-3-8-13/h1-10,22H,(H,24,25)/f/h24H

InChI_3D 1S/C17H12F3N3O4S/c18-17(19,20)15-14(16(24)25)10-21-23(15)12-6-4-5-11(9-12)22-28(26,27)13-7-2-1-3-8-13/h1-10,22H,(H,24,25)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,13,12,14,11,15,16,17,25,26,27,18,20,19,21,24,22,23,28/E:(2,3)(7,8)(18,19,20)(24,25)(26,27)/F:1,2,3,4,6,5,7,8,9,10,13,12,14,11,15,16,17,25,26,27,18,20,19,24,21,22,23,28/E:(2,3)(7,8)(18,19,20)(26,27)/CRV:28.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s10;s5d9;d6s9;d7s8;d11;s11;s15;d10;s12s15s18;s13;d16;;;s16;s17;s17;s17;s14s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s24;/rC:9.7978,1.1912,0;9.5928,.2124,0;9.0566,1.8625,0;4.1393,2.7797,0;3.1891,2.4678,0;4.8863,2.1071,0;8.6368,-.0982,0;8.1006,1.5518,0;3.7254,.8177,0;-.3065,.9518,0;;2.9784,1.4902,0;4.6832,1.1227,0;7.8858,.5699,0;1.0015,0,0;-.5888,-.8082,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.9838,-.0482,0;-1.5832,-.7024,0;7.2439,-.6902,0;6.6257,1.2119,0;-.1833,-1.7223,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;6.9348,.2608,0;10.2733,1.3458,0;9.9649,-.1216,0;9.1612,2.3514,0;4.2425,3.2689,0;2.8175,2.8024,0;5.3614,2.263,0;8.5343,-.5876,0;7.73,1.8875,0;3.6201,.3289,0;-.7821,1.1061,0;5.8798,-.5373,0;-.4777,-2.1264,0;

Duplicates CHEMBL5198613

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198613.sdf

Formula	C₁₇H₁₂F₃N₃O₄S
MW	411.36
InChIKey	PMPHWMBWIBMSMD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	4.5439
PSA	109.67
MR	92.639
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.20188
PM7_Total_Energy_ev	-5562.23047
PM7_Electronic_Energy_ev	-41228.61895
PM7_Dipole_Debye	4.35632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-1.696
PM7_COSMO_Area_square_ang	336.92
PM7_COSMO_Volue_cubic_ang	420.05
PM7_Electron_Affinity_ev	1.696
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.6855
PM7_Electronigativity_ev	5.6855
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	4.051248308058654
OPENEYE_Name	1-[3-(benzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)c1cnn(c1C(F)(F)F)c1cccc(c1)NS(=O)(=O)c1ccccc1
InChI	1/C17H12F3N3O4S/c18-17(19,20)15-14(16(24)25)10-21-23(15)12-6-4-5-11(9-12)22-28(26,27)13-7-2-1-3-8-13/h1-10,22H,(H,24,25)/f/h24H
InChI_3D	1S/C17H12F3N3O4S/c18-17(19,20)15-14(16(24)25)10-21-23(15)12-6-4-5-11(9-12)22-28(26,27)13-7-2-1-3-8-13/h1-10,22H,(H,24,25)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,13,12,14,11,15,16,17,25,26,27,18,20,19,21,24,22,23,28/E:(2,3)(7,8)(18,19,20)(24,25)(26,27)/F:1,2,3,4,6,5,7,8,9,10,13,12,14,11,15,16,17,25,26,27,18,20,19,24,21,22,23,28/E:(2,3)(7,8)(18,19,20)(26,27)/CRV:28.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s10;s5d9;d6s9;d7s8;d11;s11;s15;d10;s12s15s18;s13;d16;;;s16;s17;s17;s17;s14s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s24;/rC:9.7978,1.1912,0;9.5928,.2124,0;9.0566,1.8625,0;4.1393,2.7797,0;3.1891,2.4678,0;4.8863,2.1071,0;8.6368,-.0982,0;8.1006,1.5518,0;3.7254,.8177,0;-.3065,.9518,0;;2.9784,1.4902,0;4.6832,1.1227,0;7.8858,.5699,0;1.0015,0,0;-.5888,-.8082,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.9838,-.0482,0;-1.5832,-.7024,0;7.2439,-.6902,0;6.6257,1.2119,0;-.1833,-1.7223,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;6.9348,.2608,0;10.2733,1.3458,0;9.9649,-.1216,0;9.1612,2.3514,0;4.2425,3.2689,0;2.8175,2.8024,0;5.3614,2.263,0;8.5343,-.5876,0;7.73,1.8875,0;3.6201,.3289,0;-.7821,1.1061,0;5.8798,-.5373,0;-.4777,-2.1264,0;
Duplicates	CHEMBL5198613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198613.sdf