CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199447 (2542410)

Formula C₁₉H₁₆FN₃O₃

MW 353.35

InChIKey LNCKEYPUPJIYMU-ULDHRCHENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 3.4024

PSA 84.22

MR 94.0735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.16659

PM7_Total_Energy_ev -4458.66818

PM7_Electronic_Energy_ev -32911.79574

PM7_Dipole_Debye 6.7696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 347.39

PM7_COSMO_Volue_cubic_ang 412.93

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 3.015111111111111

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-5-[(2-methylbenzoyl)amino]pyrazole-3-carboxylic acid

SMILES c1ccc(c(c1)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)C

Canonical_SMILES Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccccc1C)C(=O)O

InChI 1/C19H16FN3O3/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)/f/h21,25H

InChI_3D 1S/C19H16FN3O3/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)

AuxInfo 1/1/N:18,2,1,4,3,5,6,7,8,9,19,12,11,13,10,14,15,16,17,26,22,20,21,23,24,25/E:(6,7)(8,9)(25,26)/F:18,2,1,4,3,5,6,7,8,9,19,12,11,13,10,14,15,16,17,26,22,20,21,23,25,24/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;s9;d9;s10;s14;s12;s11;d14;s15s19s20;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s25;/rC:2.3815,-4.8662,0;3.3768,-4.7687,0;1.7947,-4.0564,0;3.7894,-3.8521,0;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;;2.2074,-3.1398,0;3.2163,1.5672,0;3.2068,-3.033,0;5.1292,2.1857,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;3.6174,-2.1211,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;-1.466,2.2385,0;-2.0006,.591,0;6.0806,2.4934,0;2.1762,-5.3221,0;3.6684,-5.1748,0;1.2973,-4.1073,0;4.2871,-3.8033,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.2944,-.4041,0;4.0733,-2.3264,0;3.1614,-1.9159,0;3.8226,-1.6652,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5199447

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199447.sdf

Formula	C₁₉H₁₆FN₃O₃
MW	353.35
InChIKey	LNCKEYPUPJIYMU-ULDHRCHENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	3.4024
PSA	84.22
MR	94.0735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.16659
PM7_Total_Energy_ev	-4458.66818
PM7_Electronic_Energy_ev	-32911.79574
PM7_Dipole_Debye	6.7696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	347.39
PM7_COSMO_Volue_cubic_ang	412.93
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	3.015111111111111
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-5-[(2-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	c1ccc(c(c1)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)C
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccccc1C)C(=O)O
InChI	1/C19H16FN3O3/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)/f/h21,25H
InChI_3D	1S/C19H16FN3O3/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
AuxInfo	1/1/N:18,2,1,4,3,5,6,7,8,9,19,12,11,13,10,14,15,16,17,26,22,20,21,23,24,25/E:(6,7)(8,9)(25,26)/F:18,2,1,4,3,5,6,7,8,9,19,12,11,13,10,14,15,16,17,26,22,20,21,23,25,24/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;s9;d9;s10;s14;s12;s11;d14;s15s19s20;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s25;/rC:2.3815,-4.8662,0;3.3768,-4.7687,0;1.7947,-4.0564,0;3.7894,-3.8521,0;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;;2.2074,-3.1398,0;3.2163,1.5672,0;3.2068,-3.033,0;5.1292,2.1857,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;3.6174,-2.1211,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;-1.466,2.2385,0;-2.0006,.591,0;6.0806,2.4934,0;2.1762,-5.3221,0;3.6684,-5.1748,0;1.2973,-4.1073,0;4.2871,-3.8033,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.2944,-.4041,0;4.0733,-2.3264,0;3.1614,-1.9159,0;3.8226,-1.6652,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5199447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199447.sdf