CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1744 (391)

Formula C₈HCl₄F₃N₂

MW 323.92

InChIKey QLKDMIUEWFNEPV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.1953

PSA 28.68

MR 61.1357

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.1542

PM7_Total_Energy_ev -3832.6395

PM7_Electronic_Energy_ev -19351.13599

PM7_Dipole_Debye 3.12995

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -2.031

PM7_COSMO_Area_square_ang 255.88

PM7_COSMO_Volue_cubic_ang 277.62

PM7_Electron_Affinity_ev 2.031

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.9455

PM7_Electronigativity_ev 5.9455

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 4.515132232724486

OPENEYE_Name 4,5,6,7-tetrachloro-2-(trifluoromethyl)-1~{H}-benzimidazole

SMILES c12c(c(c(c(c1Cl)Cl)Cl)Cl)[nH]c(n2)C(F)(F)F

Canonical_SMILES Clc1c(Cl)c(Cl)c(c2c1nc([nH]2)C(F)(F)F)Cl

InChI 1/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)/f/h16H

InChI_3D 1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,16,17,14,15,11,12,13,9,10/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14,15)(16,17)/F:6,5,4,3,2,1,7,8,17,16,15,14,11,12,13,10,9/E:(13,14,15)/rA:18nCCCCCCCCNNFFFClClClClH/rB:d1;s1;s2;d3;d4s5;;s7;s1d7;s2s7;s8;s8;s8;s3;s4;s5;s6;s10;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;2.8483,1.7923,0;

Duplicates ChEBI1744

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1744.sdf

Formula	C₈HCl₄F₃N₂
MW	323.92
InChIKey	QLKDMIUEWFNEPV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.1953
PSA	28.68
MR	61.1357
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.1542
PM7_Total_Energy_ev	-3832.6395
PM7_Electronic_Energy_ev	-19351.13599
PM7_Dipole_Debye	3.12995
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-2.031
PM7_COSMO_Area_square_ang	255.88
PM7_COSMO_Volue_cubic_ang	277.62
PM7_Electron_Affinity_ev	2.031
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.9455
PM7_Electronigativity_ev	5.9455
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	4.515132232724486
OPENEYE_Name	4,5,6,7-tetrachloro-2-(trifluoromethyl)-1~{H}-benzimidazole
SMILES	c12c(c(c(c(c1Cl)Cl)Cl)Cl)[nH]c(n2)C(F)(F)F
Canonical_SMILES	Clc1c(Cl)c(Cl)c(c2c1nc([nH]2)C(F)(F)F)Cl
InChI	1/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)/f/h16H
InChI_3D	1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,16,17,14,15,11,12,13,9,10/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14,15)(16,17)/F:6,5,4,3,2,1,7,8,17,16,15,14,11,12,13,10,9/E:(13,14,15)/rA:18nCCCCCCCCNNFFFClClClClH/rB:d1;s1;s2;d3;d4s5;;s7;s1d7;s2s7;s8;s8;s8;s3;s4;s5;s6;s10;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;2.8483,1.7923,0;
Duplicates	ChEBI1744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1744.sdf