CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08138_t1 (7697)

Formula C₁₇H₁₁F₃N₄O₂

MW 360.3

InChIKey BDRDBXXWQDFXEC-JKZKCNJSNA-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 -105.07266

PM7_Total_Energy_ev -4967.37892

PM7_Electronic_Energy_ev -32712.27077

PM7_Dipole_Debye 2.55211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 343.58

PM7_COSMO_Volue_cubic_ang 376.22

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.3803648606030023

OPENEYE_Name 4-[(2,6-difluorobenzoyl)amino]-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-5-carboxamide

SMILES c1cc(c(c(c1)F)C(=O)Nc2cn[nH]c2C(=O)Nc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1[nH]ncc1NC(=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/h22-24H

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;s8;s6d7;s4d9;d5s9;d11;s9;s15;s15;d8s18;s11s16;s10s17;d16;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;s21;/rC:-3.36,-3.126,0;4.1641,-1.4099,0;2.7593,-2.428,0;-3.7602,-2.2096,0;-2.3608,-3.2354,0;4.754,-2.2238,0;3.3491,-3.242,0;-.3065,.9518,0;-2.1721,-1.5107,0;3.1698,-1.5161,0;;4.3495,-3.144,0;-3.1713,-1.4013,0;-1.7617,-2.4282,0;1.0015,0,0;-1.5832,-.7024,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;2.583,-.7064,0;-1.9888,.2117,0;1.1805,-1.7228,0;4.9363,-3.9537,0;-3.5755,-.4866,0;-.7677,-2.537,0;-3.6562,-3.5289,0;4.3674,-.9531,0;2.2619,-2.479,0;-4.2573,-2.1552,0;-2.1607,-3.6936,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.7821,1.1061,0;1.789,1.1056,0;-.3861,-1.2653,0;2.7869,-.2499,0;

Duplicates DB08138_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t1.sdf

Formula	C₁₇H₁₁F₃N₄O₂
MW	360.3
InChIKey	BDRDBXXWQDFXEC-JKZKCNJSNA-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	-105.07266
PM7_Total_Energy_ev	-4967.37892
PM7_Electronic_Energy_ev	-32712.27077
PM7_Dipole_Debye	2.55211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	343.58
PM7_COSMO_Volue_cubic_ang	376.22
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.3803648606030023
OPENEYE_Name	4-[(2,6-difluorobenzoyl)amino]-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(c(c(c1)F)C(=O)Nc2cn[nH]c2C(=O)Nc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1[nH]ncc1NC(=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/h22-24H
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;s8;s6d7;s4d9;d5s9;d11;s9;s15;s15;d8s18;s11s16;s10s17;d16;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;s21;/rC:-3.36,-3.126,0;4.1641,-1.4099,0;2.7593,-2.428,0;-3.7602,-2.2096,0;-2.3608,-3.2354,0;4.754,-2.2238,0;3.3491,-3.242,0;-.3065,.9518,0;-2.1721,-1.5107,0;3.1698,-1.5161,0;;4.3495,-3.144,0;-3.1713,-1.4013,0;-1.7617,-2.4282,0;1.0015,0,0;-1.5832,-.7024,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;2.583,-.7064,0;-1.9888,.2117,0;1.1805,-1.7228,0;4.9363,-3.9537,0;-3.5755,-.4866,0;-.7677,-2.537,0;-3.6562,-3.5289,0;4.3674,-.9531,0;2.2619,-2.479,0;-4.2573,-2.1552,0;-2.1607,-3.6936,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.7821,1.1061,0;1.789,1.1056,0;-.3861,-1.2653,0;2.7869,-.2499,0;
Duplicates	DB08138_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08138_t1.sdf