CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187483 (2529403)

Formula C₁₈H₁₃F₂N₃O₃

MW 357.32

InChIKey TVOXWNFPWIEQKU-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

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 0.67

logP 3.2331

PSA 84.22

MR 89.0655

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.63526

PM7_Total_Energy_ev -4760.67023

PM7_Electronic_Energy_ev -32835.84233

PM7_Dipole_Debye 6.85435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 347.32

PM7_COSMO_Volue_cubic_ang 396.15

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.33

PM7_Electronigativity_ev 5.33

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.38927463612503

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

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

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

InChI 1/C18H13F2N3O3/c19-13-6-4-11(5-7-13)10-23-16(9-15(22-23)18(25)26)21-17(24)12-2-1-3-14(20)8-12/h1-9H,10H2,(H,21,24)(H,25,26)/f/h21,25H

InChI_3D 1S/C18H13F2N3O3/c19-13-6-4-11(5-7-13)10-23-16(9-15(22-23)18(25)26)21-17(24)12-2-1-3-14(20)8-12/h1-9H,10H2,(H,21,24)(H,25,26)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,18,11,10,12,13,14,15,16,17,25,26,21,19,20,22,23,24/E:(4,5)(6,7)(25,26)/F:1,2,5,3,4,6,7,8,9,18,11,10,12,13,14,15,16,17,25,26,21,19,20,22,24,23/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s3d4;s6d7;d5s8;s9;d9;s10;s14;s11;d14;s15s18s19;s15s16;d16;d17;s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s21;s24;/rC:1.944,-4.2585,0;1.3608,-3.4462,0;3.4227,2.5457,0;3.9566,.8948,0;2.944,-4.1561,0;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;5.1292,2.1857,0;3.3607,-3.2413,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;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;4.3555,-3.1395,0;1.7388,-4.7144,0;.8634,-3.4971,0;3.0511,2.8802,0;3.8512,.406,0;3.2356,-4.5622,0;4.4824,3.3442,0;5.2831,.8679,0;2.9705,-1.9733,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5187483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187483.sdf

Formula	C₁₈H₁₃F₂N₃O₃
MW	357.32
InChIKey	TVOXWNFPWIEQKU-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
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	0.67
logP	3.2331
PSA	84.22
MR	89.0655
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.63526
PM7_Total_Energy_ev	-4760.67023
PM7_Electronic_Energy_ev	-32835.84233
PM7_Dipole_Debye	6.85435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	347.32
PM7_COSMO_Volue_cubic_ang	396.15
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.33
PM7_Electronigativity_ev	5.33
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.38927463612503
OPENEYE_Name	5-[(3-fluorobenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILES	c1cc(cc(c1)F)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1cccc(c1)F)C(=O)O
InChI	1/C18H13F2N3O3/c19-13-6-4-11(5-7-13)10-23-16(9-15(22-23)18(25)26)21-17(24)12-2-1-3-14(20)8-12/h1-9H,10H2,(H,21,24)(H,25,26)/f/h21,25H
InChI_3D	1S/C18H13F2N3O3/c19-13-6-4-11(5-7-13)10-23-16(9-15(22-23)18(25)26)21-17(24)12-2-1-3-14(20)8-12/h1-9H,10H2,(H,21,24)(H,25,26)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,18,11,10,12,13,14,15,16,17,25,26,21,19,20,22,23,24/E:(4,5)(6,7)(25,26)/F:1,2,5,3,4,6,7,8,9,18,11,10,12,13,14,15,16,17,25,26,21,19,20,22,24,23/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s3d4;s6d7;d5s8;s9;d9;s10;s14;s11;d14;s15s18s19;s15s16;d16;d17;s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s21;s24;/rC:1.944,-4.2585,0;1.3608,-3.4462,0;3.4227,2.5457,0;3.9566,.8948,0;2.944,-4.1561,0;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;5.1292,2.1857,0;3.3607,-3.2413,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-1.2577,1.2604,0;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;4.3555,-3.1395,0;1.7388,-4.7144,0;.8634,-3.4971,0;3.0511,2.8802,0;3.8512,.406,0;3.2356,-4.5622,0;4.4824,3.3442,0;5.2831,.8679,0;2.9705,-1.9733,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5187483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187483.sdf