CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109198 (9862)

Formula C₁₃H₁₂F₆N₄

MW 338.26

InChIKey CTYBOGQJIYAHIZ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.43508

PSA 60.21

MR 71.2154

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.2821

PM7_Total_Energy_ev -5297.58529

PM7_Electronic_Energy_ev -31723.86528

PM7_Dipole_Debye 5.54319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 324.81

PM7_COSMO_Volue_cubic_ang 360.99

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.4755

PM7_Electronigativity_ev 5.4755

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.655785910254847

OPENEYE_Name 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-isopropyl-guanidine

SMILES C(#N)NC(=NC(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Canonical_SMILES CC(/N=C(/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC#N)C

InChI 1/C13H12F6N4/c1-7(2)22-11(21-6-20)23-10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7H,1-2H3,(H2,21,22,23)/f/h21,23H

InChI_3D 1S/C13H12F6N4/c1-7(2)22-11(21-6-20)23-10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7H,1-2H3,(H2,21,22,23)

AuxInfo 1/1/N:9,10,2,3,4,1,11,5,6,7,8,12,13,18,19,20,21,22,23,14,16,15,17/E:(1,2)(4,5)(8,9)(12,13)(14,15,16,17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;;s9s10;s5;s6;t1;w8s11;s1s8;s7s8;s12;s12;s12;s13;s13;s13;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s16;s17;/rC:0,5.0104,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;3.0981,2.6444,0;2.0981,4.3764,0;2.5981,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.866,5.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5311,2.8944,0;2.6651,2.3944,0;3.3481,2.2114,0;2.5311,4.6264,0;1.6651,4.1264,0;1.8481,4.8094,0;3.0311,3.7604,0;1.299,4.7604,0;-.433,3.2604,0;

Duplicates CHEMBL109198

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109198.sdf

Formula	C₁₃H₁₂F₆N₄
MW	338.26
InChIKey	CTYBOGQJIYAHIZ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.43508
PSA	60.21
MR	71.2154
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.2821
PM7_Total_Energy_ev	-5297.58529
PM7_Electronic_Energy_ev	-31723.86528
PM7_Dipole_Debye	5.54319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	324.81
PM7_COSMO_Volue_cubic_ang	360.99
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.4755
PM7_Electronigativity_ev	5.4755
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.655785910254847
OPENEYE_Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-isopropyl-guanidine
SMILES	C(#N)NC(=NC(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical_SMILES	CC(/N=C(/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC#N)C
InChI	1/C13H12F6N4/c1-7(2)22-11(21-6-20)23-10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7H,1-2H3,(H2,21,22,23)/f/h21,23H
InChI_3D	1S/C13H12F6N4/c1-7(2)22-11(21-6-20)23-10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7H,1-2H3,(H2,21,22,23)
AuxInfo	1/1/N:9,10,2,3,4,1,11,5,6,7,8,12,13,18,19,20,21,22,23,14,16,15,17/E:(1,2)(4,5)(8,9)(12,13)(14,15,16,17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;;s9s10;s5;s6;t1;w8s11;s1s8;s7s8;s12;s12;s12;s13;s13;s13;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s16;s17;/rC:0,5.0104,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;3.0981,2.6444,0;2.0981,4.3764,0;2.5981,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.866,5.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5311,2.8944,0;2.6651,2.3944,0;3.3481,2.2114,0;2.5311,4.6264,0;1.6651,4.1264,0;1.8481,4.8094,0;3.0311,3.7604,0;1.299,4.7604,0;-.433,3.2604,0;
Duplicates	CHEMBL109198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109198.sdf