CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111335 (12334)

Formula C₁₅H₁₄F₆N₄

MW 364.3

InChIKey LNKKVEQPJVPSTH-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

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 4.16

logP 4.96928

PSA 60.21

MR 78.7154

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.3282

PM7_Total_Energy_ev -5570.17285

PM7_Electronic_Energy_ev -35780.91141

PM7_Dipole_Debye 5.50444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 339.09

PM7_COSMO_Volue_cubic_ang 392.95

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.64044837288965

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

SMILES C(#N)NC(=NC1CCCC1)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F

Canonical_SMILES N#CN/C(=NC1CCCC1)/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C15H14F6N4/c16-14(17,18)9-5-10(15(19,20)21)7-12(6-9)25-13(23-8-22)24-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,23,24,25)/f/h23,25H

InChI_3D 1S/C15H14F6N4/c16-14(17,18)9-5-10(15(19,20)21)7-12(6-9)25-13(23-8-22)24-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,23,24,25)

AuxInfo 1/1/N:9,10,11,12,2,3,4,1,5,6,13,7,8,14,15,20,21,22,23,24,25,16,18,17,19/E:(1,2)(3,4)(6,7)(9,10)(14,15)(16,17,18,19,20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s9;s9;s10;s11s12;s5;s6;t1;w8s13;s1s8;s7s8;s14;s14;s14;s15;s15;s15;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;/rC:-1.7321,5.0104,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-4.6483,3.0763,0;-4.8582,4.0557,0;-3.6525,2.971,0;-3.9882,4.5577,0;-3.2476,3.8854,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.5981,5.5104,0;-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;-5.1456,3.0236,0;-4.6483,2.5763,0;-5.0618,4.5124,0;-5.3336,3.9007,0;-3.7563,2.4819,0;-3.1768,2.817,0;-3.6157,4.8912,0;-4.2815,4.9627,0;-2.9529,4.2893,0;-.433,4.7604,0;.433,3.2604,0;

Duplicates CHEMBL111335

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111335.sdf

Formula	C₁₅H₁₄F₆N₄
MW	364.3
InChIKey	LNKKVEQPJVPSTH-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
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	4.16
logP	4.96928
PSA	60.21
MR	78.7154
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.3282
PM7_Total_Energy_ev	-5570.17285
PM7_Electronic_Energy_ev	-35780.91141
PM7_Dipole_Debye	5.50444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	339.09
PM7_COSMO_Volue_cubic_ang	392.95
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.64044837288965
OPENEYE_Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-cyclopentyl-guanidine
SMILES	C(#N)NC(=NC1CCCC1)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F
Canonical_SMILES	N#CN/C(=NC1CCCC1)/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C15H14F6N4/c16-14(17,18)9-5-10(15(19,20)21)7-12(6-9)25-13(23-8-22)24-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,23,24,25)/f/h23,25H
InChI_3D	1S/C15H14F6N4/c16-14(17,18)9-5-10(15(19,20)21)7-12(6-9)25-13(23-8-22)24-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,23,24,25)
AuxInfo	1/1/N:9,10,11,12,2,3,4,1,5,6,13,7,8,14,15,20,21,22,23,24,25,16,18,17,19/E:(1,2)(3,4)(6,7)(9,10)(14,15)(16,17,18,19,20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s9;s9;s10;s11s12;s5;s6;t1;w8s13;s1s8;s7s8;s14;s14;s14;s15;s15;s15;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;/rC:-1.7321,5.0104,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-4.6483,3.0763,0;-4.8582,4.0557,0;-3.6525,2.971,0;-3.9882,4.5577,0;-3.2476,3.8854,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.5981,5.5104,0;-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;-5.1456,3.0236,0;-4.6483,2.5763,0;-5.0618,4.5124,0;-5.3336,3.9007,0;-3.7563,2.4819,0;-3.1768,2.817,0;-3.6157,4.8912,0;-4.2815,4.9627,0;-2.9529,4.2893,0;-.433,4.7604,0;.433,3.2604,0;
Duplicates	CHEMBL111335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111335.sdf