CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192282_s0_p0_t0 (2534650)

Formula C₉H₇F₃N₆

MW 256.19

InChIKey LEVNSQBSJWGBPB-CMQBLUMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 1.3619

PSA 98.65

MR 66.8325

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.45349

PM7_Total_Energy_ev -3710.88684

PM7_Electronic_Energy_ev -19834.32466

PM7_Dipole_Debye 3.69474

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 250

PM7_COSMO_Volue_cubic_ang 260.06

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.6053018683770217

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

SMILES c1cc(c(c(c1NN=C2C(=NNC2=N)N)F)F)F

Canonical_SMILES N=C1NN=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)/f/h13,17H,14H2

InChI_3D 1S/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)

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:25nCCCCCCCCCNNNNNNFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s3s12;s4;s5;s6;s1;s2;s11;s13;s14;s14;s15;/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;;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.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;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5192282_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t0.sdf

Formula	C₉H₇F₃N₆
MW	256.19
InChIKey	LEVNSQBSJWGBPB-CMQBLUMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	1.3619
PSA	98.65
MR	66.8325
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.45349
PM7_Total_Energy_ev	-3710.88684
PM7_Electronic_Energy_ev	-19834.32466
PM7_Dipole_Debye	3.69474
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	250
PM7_COSMO_Volue_cubic_ang	260.06
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.6053018683770217
OPENEYE_Name	(4~{E})-5-imino-4-[(2,3,4-trifluorophenyl)hydrazono]-1~{H}-pyrazol-3-amine
SMILES	c1cc(c(c(c1NN=C2C(=NNC2=N)N)F)F)F
Canonical_SMILES	N=C1NN=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)/f/h13,17H,14H2
InChI_3D	1S/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)
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:25nCCCCCCCCCNNNNNNFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s8;s3s12;s4;s5;s6;s1;s2;s11;s13;s14;s14;s15;/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;;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;-.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;2.0856,-.7581,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5192282_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t0.sdf