CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10576 (4758)

Formula C₆H₅Cl₅

MW 254.37

InChIKey MQYAVRUCONBHOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 0

XLogP3 0

XLogP 3.83

logP 3.5523

PSA 0

MR 52.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.49032

PM7_Total_Energy_ev -2139.45486

PM7_Electronic_Energy_ev -10423.28412

PM7_Dipole_Debye 1.23811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 211.47

PM7_COSMO_Volue_cubic_ang 237.09

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 9.458

PM7_Global_Hardness_ev 4.729

PM7_Global_Softness_ev 0.2114611968703743

PM7_Chemical_Potential_ev -6.023

PM7_Electronigativity_ev 6.023

PM7_Back_Donation_Energy_ev -1.18225

PM7_Electrophilicity_ev 3.835539120321421

OPENEYE_Name (3~{R},4~{S},5~{S},6~{R})-1,3,4,5,6-pentachlorocyclohexene

SMILES C1=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Cl[C@@H]1C=C(Cl)[C@@H]([C@H]([C@H]1Cl)Cl)Cl

InChI 1/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H

InChI_3D 1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1

AuxInfo 1/0/N:1,3,2,5,4,6,8,7,10,9,11/rA:16cCCCCCCClClClClClHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.8525,.6702,0;-1.852,1.3271,0;1.2132,2.441,0;-.6443,2.7752,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates ChEBI10576;ChEBI142493

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10576.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10576.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10576.sdf

Formula	C₆H₅Cl₅
MW	254.37
InChIKey	MQYAVRUCONBHOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	0
XLogP3	0
XLogP	3.83
logP	3.5523
PSA	0
MR	52.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.49032
PM7_Total_Energy_ev	-2139.45486
PM7_Electronic_Energy_ev	-10423.28412
PM7_Dipole_Debye	1.23811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	211.47
PM7_COSMO_Volue_cubic_ang	237.09
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	9.458
PM7_Global_Hardness_ev	4.729
PM7_Global_Softness_ev	0.2114611968703743
PM7_Chemical_Potential_ev	-6.023
PM7_Electronigativity_ev	6.023
PM7_Back_Donation_Energy_ev	-1.18225
PM7_Electrophilicity_ev	3.835539120321421
OPENEYE_Name	(3~{R},4~{S},5~{S},6~{R})-1,3,4,5,6-pentachlorocyclohexene
SMILES	C1=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Cl[C@@H]1C=C(Cl)[C@@H]([C@H]([C@H]1Cl)Cl)Cl
InChI	1/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H
InChI_3D	1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1
AuxInfo	1/0/N:1,3,2,5,4,6,8,7,10,9,11/rA:16cCCCCCCClClClClClHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.8525,.6702,0;-1.852,1.3271,0;1.2132,2.441,0;-.6443,2.7752,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	ChEBI10576;ChEBI142493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10576.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10576.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10576.sdf