CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192282_s0_p0_t1 (2534651)

Formula C₉H₇F₃N₆

MW 256.19

InChIKey RJKUNWYLPFTJIM-FBTAZRIXNA-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 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.5692

PSA 105.44

MR 57.8885

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.70976

PM7_Total_Energy_ev -3711.03314

PM7_Electronic_Energy_ev -19935.15986

PM7_Dipole_Debye 2.30366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 249.84

PM7_COSMO_Volue_cubic_ang 258.65

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.9965808325587573

OPENEYE_Name 4-[(~{E})-(2,3,4-trifluorophenyl)azo]-1~{H}-pyrazole-3,5-diamine

SMILES c1cc(c(c(c1N=Nc2c(n[nH]c2N)N)F)F)F

Canonical_SMILES Fc1c(F)ccc(c1F)/N=N/c1c(N)n[nH]c1N

InChI 1/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/f/h17H,13-14H2

InChI_3D 1S/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/b16-15+

AuxInfo 1/1/N:2,1,5,3,7,6,4,8,9,16,18,17,14,15,11,12,10,13/E:(8,9)(13,14)(17,18)/F:2,1,5,3,7,6,4,9,8,16,18,17,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNFFFHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4;d4;d8;s3;s4w11;s9s10;s8;s9;s5;s6;s7;s1;s2;s13;s14;s14;s15;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;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-2.5383,-4.962,0;-2.176,-1.5109,0;-3.3619,-3.131,0;.1293,-3.4975,0;-.7492,-4.7125,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5192282_s0_p0_t1;CHEMBL5192282_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t1.sdf

Formula	C₉H₇F₃N₆
MW	256.19
InChIKey	RJKUNWYLPFTJIM-FBTAZRIXNA-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	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.5692
PSA	105.44
MR	57.8885
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.70976
PM7_Total_Energy_ev	-3711.03314
PM7_Electronic_Energy_ev	-19935.15986
PM7_Dipole_Debye	2.30366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	249.84
PM7_COSMO_Volue_cubic_ang	258.65
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.9965808325587573
OPENEYE_Name	4-[(~{E})-(2,3,4-trifluorophenyl)azo]-1~{H}-pyrazole-3,5-diamine
SMILES	c1cc(c(c(c1N=Nc2c(n[nH]c2N)N)F)F)F
Canonical_SMILES	Fc1c(F)ccc(c1F)/N=N/c1c(N)n[nH]c1N
InChI	1/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/f/h17H,13-14H2
InChI_3D	1S/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/b16-15+
AuxInfo	1/1/N:2,1,5,3,7,6,4,8,9,16,18,17,14,15,11,12,10,13/E:(8,9)(13,14)(17,18)/F:2,1,5,3,7,6,4,9,8,16,18,17,15,14,11,12,13,10/rA:25nCCCCCCCCCNNNNNNFFFHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4;d4;d8;s3;s4w11;s9s10;s8;s9;s5;s6;s7;s1;s2;s13;s14;s14;s15;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;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-2.5383,-4.962,0;-2.176,-1.5109,0;-3.3619,-3.131,0;.1293,-3.4975,0;-.7492,-4.7125,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5192282_s0_p0_t1;CHEMBL5192282_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192282_s0_p0_t1.sdf