CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47136 (13760)

Formula C₆HCl₅

MW 250.34

InChIKey CEOCDNVZRAIOQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.9536

PSA 0

MR 51.492

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.19831

PM7_Total_Energy_ev -2084.63963

PM7_Electronic_Energy_ev -9186.39176

PM7_Dipole_Debye 1.20221

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 206.83

PM7_COSMO_Volue_cubic_ang 218.21

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -5.8765

PM7_Electronigativity_ev 5.8765

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 3.9927450861371256

OPENEYE_Name 1,2,3,4,5-pentachlorobenzene

SMILES c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

InChI_3D 1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:12nCCCCCCClClClClClH/rB:d1;s1;s2;d3;d4s5;s2;s3;s4;s5;s6;s1;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;

Duplicates ChEBI47136

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47136.sdf

Formula	C₆HCl₅
MW	250.34
InChIKey	CEOCDNVZRAIOQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.9536
PSA	0
MR	51.492
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.19831
PM7_Total_Energy_ev	-2084.63963
PM7_Electronic_Energy_ev	-9186.39176
PM7_Dipole_Debye	1.20221
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	206.83
PM7_COSMO_Volue_cubic_ang	218.21
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-5.8765
PM7_Electronigativity_ev	5.8765
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	3.9927450861371256
OPENEYE_Name	1,2,3,4,5-pentachlorobenzene
SMILES	c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChI_3D	1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:12nCCCCCCClClClClClH/rB:d1;s1;s2;d3;d4s5;s2;s3;s4;s5;s6;s1;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;
Duplicates	ChEBI47136
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47136.sdf