CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08138_t0 (7696)

Formula C₁₇H₁₁F₃N₄O₂

MW 360.3

InChIKey BDRDBXXWQDFXEC-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.4776

PSA 86.88

MR 86.8901

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.91313

PM7_Total_Energy_ev -4967.57173

PM7_Electronic_Energy_ev -32596.8479

PM7_Dipole_Debye 2.2787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 343.34

PM7_COSMO_Volue_cubic_ang 373.47

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.2638432897938277

OPENEYE_Name 4-[(2,6-difluorobenzoyl)amino]-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F

InChI 1/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)/f/h21-23H

InChI_3D 1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)

AuxInfo 1/1/N:1,4,5,6,7,2,3,8,12,10,13,14,11,9,15,16,17,24,25,26,19,21,20,18,22,23/E:(2,3)(4,5)(6,7)(11,12)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;d8;s6d7;s4d9;d5s9;s11;s9;s15;d15;s8s18;s11s16;s10s17;d16;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;/rC:-1.9456,-4.1565,0;-3.6927,.228,0;-3.1572,1.8783,0;-.9506,-4.2565,0;-2.356,-3.2389,0;-4.6488,.5382,0;-4.1133,2.1885,0;1.0015,0,0;-.7722,-2.5306,0;-2.9517,.8996,0;;-4.864,1.5201,0;-.3618,-3.4482,0;-1.7713,-2.4212,0;-.3065,.9518,0;-.1833,-1.7223,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-2.0006,.591,0;.8111,-1.8282,0;-1.466,2.2385,0;-5.8152,1.8287,0;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-.7465,-4.7129,0;-2.8535,-3.1889,0;-5.0193,.2024,0;-4.2161,2.6779,0;1.2949,-.4049,0;1.789,1.1056,0;-1.086,-.7553,0;-1.8964,.102,0;

Duplicates DB08138_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t0.sdf

Formula	C₁₇H₁₁F₃N₄O₂
MW	360.3
InChIKey	BDRDBXXWQDFXEC-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.4776
PSA	86.88
MR	86.8901
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.91313
PM7_Total_Energy_ev	-4967.57173
PM7_Electronic_Energy_ev	-32596.8479
PM7_Dipole_Debye	2.2787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	343.34
PM7_COSMO_Volue_cubic_ang	373.47
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.2638432897938277
OPENEYE_Name	4-[(2,6-difluorobenzoyl)amino]-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChI	1/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)/f/h21-23H
InChI_3D	1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
AuxInfo	1/1/N:1,4,5,6,7,2,3,8,12,10,13,14,11,9,15,16,17,24,25,26,19,21,20,18,22,23/E:(2,3)(4,5)(6,7)(11,12)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;d8;s6d7;s4d9;d5s9;s11;s9;s15;d15;s8s18;s11s16;s10s17;d16;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;/rC:-1.9456,-4.1565,0;-3.6927,.228,0;-3.1572,1.8783,0;-.9506,-4.2565,0;-2.356,-3.2389,0;-4.6488,.5382,0;-4.1133,2.1885,0;1.0015,0,0;-.7722,-2.5306,0;-2.9517,.8996,0;;-4.864,1.5201,0;-.3618,-3.4482,0;-1.7713,-2.4212,0;-.3065,.9518,0;-.1833,-1.7223,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-2.0006,.591,0;.8111,-1.8282,0;-1.466,2.2385,0;-5.8152,1.8287,0;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-.7465,-4.7129,0;-2.8535,-3.1889,0;-5.0193,.2024,0;-4.2161,2.6779,0;1.2949,-.4049,0;1.789,1.1056,0;-1.086,-.7553,0;-1.8964,.102,0;
Duplicates	DB08138_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t0.sdf