CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08671_s0 (8297)

Formula C₁₀H₇F₃N₆

MW 268.21

InChIKey AXVCAYVDTZRQAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.0373

PSA 96.81

MR 70.6241

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.00513

PM7_Total_Energy_ev -3832.49791

PM7_Electronic_Energy_ev -21770.44592

PM7_Dipole_Debye 5.05096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -2.549

PM7_COSMO_Area_square_ang 256.01

PM7_COSMO_Volue_cubic_ang 275.64

PM7_Electron_Affinity_ev 2.549

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -6.023

PM7_Electronigativity_ev 6.023

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 5.221146948762234

OPENEYE_Name ~{N}-[(3,5-diiminopyrazol-4-ylidene)amino]-2-(trifluoromethyl)aniline

SMILES c1ccc(c(c1)C(F)(F)F)NN=c2c(=N)nnc2=N

Canonical_SMILES N=C1N=NC(=N)/C/1=NNc1ccccc1C(F)(F)F

InChI 1/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H

InChI_3D 1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H/b14-8-,15-9+,17-7+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,17,18,19,13,14,16,15,11,12/E:(8,9)(11,12,13)(14,15)(18,19)/rA:26nCCCCCCCCCCNNNNNNFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5;s8;s9d11;w8;w9;d7;s6s15;s10;s10;s10;s1;s2;s3;s4;s13;s14;s16;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;1.3697,-3.6421,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;1.4784,-2.648,0;1.2609,-4.6361,0;2.3637,-3.7508,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;

Duplicates DB08671_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08671_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08671_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08671_s0.sdf

Formula	C₁₀H₇F₃N₆
MW	268.21
InChIKey	AXVCAYVDTZRQAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.0373
PSA	96.81
MR	70.6241
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.00513
PM7_Total_Energy_ev	-3832.49791
PM7_Electronic_Energy_ev	-21770.44592
PM7_Dipole_Debye	5.05096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-2.549
PM7_COSMO_Area_square_ang	256.01
PM7_COSMO_Volue_cubic_ang	275.64
PM7_Electron_Affinity_ev	2.549
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-6.023
PM7_Electronigativity_ev	6.023
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	5.221146948762234
OPENEYE_Name	~{N}-[(3,5-diiminopyrazol-4-ylidene)amino]-2-(trifluoromethyl)aniline
SMILES	c1ccc(c(c1)C(F)(F)F)NN=c2c(=N)nnc2=N
Canonical_SMILES	N=C1N=NC(=N)/C/1=NNc1ccccc1C(F)(F)F
InChI	1/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H
InChI_3D	1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H/b14-8-,15-9+,17-7+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,17,18,19,13,14,16,15,11,12/E:(8,9)(11,12,13)(14,15)(18,19)/rA:26nCCCCCCCCCCNNNNNNFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5;s8;s9d11;w8;w9;d7;s6s15;s10;s10;s10;s1;s2;s3;s4;s13;s14;s16;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;1.3697,-3.6421,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;1.4784,-2.648,0;1.2609,-4.6361,0;2.3637,-3.7508,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;
Duplicates	DB08671_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08671_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08671_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08671_s0.sdf