CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101340_p0 (1421)

Formula C₁₀H₉ClF₃N₃

MW 263.65

InChIKey WIAICRSVMJHHJL-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.5673

PSA 36.42

MR 66.9874

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.21435

PM7_Total_Energy_ev -3571.97006

PM7_Electronic_Energy_ev -19308.28302

PM7_Dipole_Debye 5.5641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 254.85

PM7_COSMO_Volue_cubic_ang 269.18

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.155107692307692

OPENEYE_Name ~{N}-[2-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1~{H}-imidazol-2-amine

SMILES c1cc(c(cc1C(F)(F)F)NC2=NCCN2)Cl

Canonical_SMILES Clc1ccc(cc1NC1=NCCN1)C(F)(F)F

InChI 1/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)/f/h15,17H

InChI_3D 1S/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)

AuxInfo 1/1/N:1,2,8,9,3,4,6,5,7,10,17,14,15,16,11,12,13/E:(3,4)(12,13,14)(15,16)/F:1,2,9,8,3,4,6,5,7,10,17,14,15,16,12,11,13/E:(12,13,14)/rA:26nCCCCCCCCCCNNNFFFClHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s4;d7s8;s7s9;s5s7;s10;s10;s10;s6;s1;s2;s3;s8;s8;s9;s9;s12;s13;/rC:4.5011,-.7475,0;3.5456,-1.0597,0;3.9623,.9017,0;4.7046,.2316,0;3.0068,.5895,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;5.6552,.5422,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;5.3446,1.4927,0;5.9657,-.4084,0;6.6057,.8527,0;1.8431,-.7033,0;4.8737,-1.0809,0;3.4439,-1.5492,0;4.0662,1.3908,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL101340_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p0.sdf

Formula	C₁₀H₉ClF₃N₃
MW	263.65
InChIKey	WIAICRSVMJHHJL-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.5673
PSA	36.42
MR	66.9874
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.21435
PM7_Total_Energy_ev	-3571.97006
PM7_Electronic_Energy_ev	-19308.28302
PM7_Dipole_Debye	5.5641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	254.85
PM7_COSMO_Volue_cubic_ang	269.18
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.155107692307692
OPENEYE_Name	~{N}-[2-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(c(cc1C(F)(F)F)NC2=NCCN2)Cl
Canonical_SMILES	Clc1ccc(cc1NC1=NCCN1)C(F)(F)F
InChI	1/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)/f/h15,17H
InChI_3D	1S/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)
AuxInfo	1/1/N:1,2,8,9,3,4,6,5,7,10,17,14,15,16,11,12,13/E:(3,4)(12,13,14)(15,16)/F:1,2,9,8,3,4,6,5,7,10,17,14,15,16,12,11,13/E:(12,13,14)/rA:26nCCCCCCCCCCNNNFFFClHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s4;d7s8;s7s9;s5s7;s10;s10;s10;s6;s1;s2;s3;s8;s8;s9;s9;s12;s13;/rC:4.5011,-.7475,0;3.5456,-1.0597,0;3.9623,.9017,0;4.7046,.2316,0;3.0068,.5895,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;5.6552,.5422,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;5.3446,1.4927,0;5.9657,-.4084,0;6.6057,.8527,0;1.8431,-.7033,0;4.8737,-1.0809,0;3.4439,-1.5492,0;4.0662,1.3908,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL101340_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p0.sdf