CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08666_s0 (8290)

Formula C₁₀H₇F₃N₆

MW 268.21

InChIKey UWZUKULUSUBUOU-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 28.99794

PM7_Total_Energy_ev -3832.79084

PM7_Electronic_Energy_ev -20832.25084

PM7_Dipole_Debye 2.57005

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -2.642

PM7_COSMO_Area_square_ang 266.2

PM7_COSMO_Volue_cubic_ang 277.09

PM7_Electron_Affinity_ev 2.642

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -6.078

PM7_Electronigativity_ev 6.078

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 5.375739813736903

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

SMILES c1cc(cc(c1)NN=c2c(=N)nnc2=N)C(F)(F)F

Canonical_SMILES N=C1N=NC(=N)/C/1=NNc1cccc(c1)C(F)(F)F

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

InChI_3D 1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)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;;s2d4;d3s4;;s7;s7;s5;s8;s9d11;w8;w9;d7;s6s15;s10;s10;s10;s1;s2;s3;s4;s13;s14;s16;/rC:-2.3642,-3.2425,0;-1.956,-4.1555,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.9619,-4.2642,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;-.5577,-5.1789,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;.357,-4.7746,0;-1.4723,-5.5831,0;-.1534,-6.0935,0;-2.8614,-3.1903,0;-2.2504,-4.5596,0;-1.9764,-1.9737,0;.1271,-3.5061,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;

Duplicates DB08666_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08666_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08666_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08666_s0.sdf

Formula	C₁₀H₇F₃N₆
MW	268.21
InChIKey	UWZUKULUSUBUOU-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	28.99794
PM7_Total_Energy_ev	-3832.79084
PM7_Electronic_Energy_ev	-20832.25084
PM7_Dipole_Debye	2.57005
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-2.642
PM7_COSMO_Area_square_ang	266.2
PM7_COSMO_Volue_cubic_ang	277.09
PM7_Electron_Affinity_ev	2.642
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-6.078
PM7_Electronigativity_ev	6.078
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	5.375739813736903
OPENEYE_Name	~{N}-[(3,5-diiminopyrazol-4-ylidene)amino]-3-(trifluoromethyl)aniline
SMILES	c1cc(cc(c1)NN=c2c(=N)nnc2=N)C(F)(F)F
Canonical_SMILES	N=C1N=NC(=N)/C/1=NNc1cccc(c1)C(F)(F)F
InChI	1/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H
InChI_3D	1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)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;;s2d4;d3s4;;s7;s7;s5;s8;s9d11;w8;w9;d7;s6s15;s10;s10;s10;s1;s2;s3;s4;s13;s14;s16;/rC:-2.3642,-3.2425,0;-1.956,-4.1555,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.9619,-4.2642,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;-.5577,-5.1789,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;.357,-4.7746,0;-1.4723,-5.5831,0;-.1534,-6.0935,0;-2.8614,-3.1903,0;-2.2504,-4.5596,0;-1.9764,-1.9737,0;.1271,-3.5061,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;
Duplicates	DB08666_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08666_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08666_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08666_s0.sdf