CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192477 (2534864)

Formula C₁₉H₁₆FN₃O₃

MW 353.35

InChIKey BGGBPTKFBBMVBQ-ULDHRCHENA-N

Entry_Date 2023-09-01

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 -72.9934

PM7_Total_Energy_ev -4458.66766

PM7_Electronic_Energy_ev -32665.04607

PM7_Dipole_Debye 7.64618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 356.15

PM7_COSMO_Volue_cubic_ang 411.92

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 3.0342291154791154

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

SMILES c1cc(cc(c1)C)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1cccc(c1)C)C(=O)O

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

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

AuxInfo 1/1/N:18,1,3,2,4,5,6,7,8,9,19,12,11,10,13,14,15,16,17,26,22,20,21,23,24,25/E:(5,6)(7,8)(25,26)/F:18,1,3,2,4,5,6,7,8,9,19,12,11,10,13,14,15,16,17,26,22,20,21,23,25,24/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;s4d5;d3s8;s6d7;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:1.944,-4.2585,0;1.3608,-3.4462,0;2.944,-4.1561,0;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;2.7672,-2.4301,0;;1.7673,-2.5325,0;3.2163,1.5672,0;3.3607,-3.2413,0;5.1292,2.1857,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;4.3555,-3.1395,0;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;1.7388,-4.7144,0;.8634,-3.4971,0;3.2356,-4.5622,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;2.9705,-1.9733,0;-.2944,-.4041,0;4.4064,-3.6369,0;4.3045,-2.6421,0;4.8529,-3.0885,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5192477

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192477.sdf

Formula	C₁₉H₁₆FN₃O₃
MW	353.35
InChIKey	BGGBPTKFBBMVBQ-ULDHRCHENA-N
Entry_Date	2023-09-01
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	-72.9934
PM7_Total_Energy_ev	-4458.66766
PM7_Electronic_Energy_ev	-32665.04607
PM7_Dipole_Debye	7.64618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	356.15
PM7_COSMO_Volue_cubic_ang	411.92
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	3.0342291154791154
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-5-[(3-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	c1cc(cc(c1)C)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1cccc(c1)C)C(=O)O
InChI	1/C19H16FN3O3/c1-12-3-2-4-14(9-12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-5-7-15(20)8-6-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)/f/h21,25H
InChI_3D	1S/C19H16FN3O3/c1-12-3-2-4-14(9-12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-5-7-15(20)8-6-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
AuxInfo	1/1/N:18,1,3,2,4,5,6,7,8,9,19,12,11,10,13,14,15,16,17,26,22,20,21,23,24,25/E:(5,6)(7,8)(25,26)/F:18,1,3,2,4,5,6,7,8,9,19,12,11,10,13,14,15,16,17,26,22,20,21,23,25,24/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;s4d5;d3s8;s6d7;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:1.944,-4.2585,0;1.3608,-3.4462,0;2.944,-4.1561,0;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;2.7672,-2.4301,0;;1.7673,-2.5325,0;3.2163,1.5672,0;3.3607,-3.2413,0;5.1292,2.1857,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;4.3555,-3.1395,0;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;1.7388,-4.7144,0;.8634,-3.4971,0;3.2356,-4.5622,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;2.9705,-1.9733,0;-.2944,-.4041,0;4.4064,-3.6369,0;4.3045,-2.6421,0;4.8529,-3.0885,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5192477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192477.sdf