CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192282_s0_p7_t0 (2534652)

Formula C₉H₈F₃N₆

MW 257.2

InChIKey LEVNSQBSJWGBPB-PHORYFRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 1.5761

PSA 110.14

MR 67.7952

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.06745

PM7_Total_Energy_ev -3717.06689

PM7_Electronic_Energy_ev -20191.65236

PM7_Dipole_Debye 18.71441

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.452

PM7_LUMO_Energy_ev -5.421

PM7_COSMO_Area_square_ang 251.45

PM7_COSMO_Volue_cubic_ang 261.64

PM7_Electron_Affinity_ev 5.421

PM7_Ionization_Energy_ev 12.452

PM7_Energy_Gap_ev 7.031

PM7_Global_Hardness_ev 3.5155

PM7_Global_Softness_ev 0.2844545583842981

PM7_Chemical_Potential_ev -8.9365

PM7_Electronigativity_ev 8.9365

PM7_Back_Donation_Energy_ev -0.878875

PM7_Electrophilicity_ev 11.35841733039397

OPENEYE_Name (4~{E})-5-imino-4-[(2,3,4-trifluorophenyl)hydrazono]-1~{H}-pyrazol-2-ium-3-amine

SMILES c1cc(c(c(c1NN=C2C(=[NH+]NC2=N)N)F)F)F

Canonical_SMILES N=C1N[NH]=C(/C/1=N/Nc1ccc(c(c1F)F)F)N

InChI 1/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2,15H,(H4,13,14,16,17,18)/p+1/fC9H8F3N6/h13,17-18H,14H2/q+1

InChI_3D 1S/C9H8F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2,15,17H,(H4,13,14,16,18)

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,16,18,17,14,11,15,12,10,13/E:(8,9)(13,14)(17,18)/F:2,1,4,3,6,5,7,9,8,16,18,17,11,14,15,12,13,10/rA:26nCCCCCCCCCN+NNNNNFFFHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s3s12;s4;s5;s6;s1;s2;s11;s13;s14;s14;s15;s10;/rC:-.3679,-3.4453,0;-.9533,-4.2561,0;-.7722,-2.5306,0;-1.953,-4.1512,0;-1.7719,-2.4256,0;-2.3673,-3.2354,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-2.5383,-4.962,0;-2.176,-1.5109,0;-3.3619,-3.131,0;.1293,-3.4975,0;-.7492,-4.7125,0;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;

Duplicates CHEMBL5192282_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p7_t0.sdf

Formula	C₉H₈F₃N₆
MW	257.2
InChIKey	LEVNSQBSJWGBPB-PHORYFRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	1.5761
PSA	110.14
MR	67.7952
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.06745
PM7_Total_Energy_ev	-3717.06689
PM7_Electronic_Energy_ev	-20191.65236
PM7_Dipole_Debye	18.71441
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.452
PM7_LUMO_Energy_ev	-5.421
PM7_COSMO_Area_square_ang	251.45
PM7_COSMO_Volue_cubic_ang	261.64
PM7_Electron_Affinity_ev	5.421
PM7_Ionization_Energy_ev	12.452
PM7_Energy_Gap_ev	7.031
PM7_Global_Hardness_ev	3.5155
PM7_Global_Softness_ev	0.2844545583842981
PM7_Chemical_Potential_ev	-8.9365
PM7_Electronigativity_ev	8.9365
PM7_Back_Donation_Energy_ev	-0.878875
PM7_Electrophilicity_ev	11.35841733039397
OPENEYE_Name	(4~{E})-5-imino-4-[(2,3,4-trifluorophenyl)hydrazono]-1~{H}-pyrazol-2-ium-3-amine
SMILES	c1cc(c(c(c1NN=C2C(=[NH+]NC2=N)N)F)F)F
Canonical_SMILES	N=C1N[NH]=C(/C/1=N/Nc1ccc(c(c1F)F)F)N
InChI	1/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2,15H,(H4,13,14,16,17,18)/p+1/fC9H8F3N6/h13,17-18H,14H2/q+1
InChI_3D	1S/C9H8F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2,15,17H,(H4,13,14,16,18)
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,16,18,17,14,11,15,12,10,13/E:(8,9)(13,14)(17,18)/F:2,1,4,3,6,5,7,9,8,16,18,17,11,14,15,12,13,10/rA:26nCCCCCCCCCN+NNNNNFFFHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s3s12;s4;s5;s6;s1;s2;s11;s13;s14;s14;s15;s10;/rC:-.3679,-3.4453,0;-.9533,-4.2561,0;-.7722,-2.5306,0;-1.953,-4.1512,0;-1.7719,-2.4256,0;-2.3673,-3.2354,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-2.5383,-4.962,0;-2.176,-1.5109,0;-3.3619,-3.131,0;.1293,-3.4975,0;-.7492,-4.7125,0;-1.6291,.9257,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;
Duplicates	CHEMBL5192282_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p7_t0.sdf