CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI513_s0 (138)

Formula C₆H₄Cl₄

MW 217.91

InChIKey HKAJKOBDBFGGIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 3.96

logP 3.4602

PSA 0

MR 47.078

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.5185

PM7_Total_Energy_ev -1858.28561

PM7_Electronic_Energy_ev -8308.65193

PM7_Dipole_Debye 2.90758

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.529

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 195.46

PM7_COSMO_Volue_cubic_ang 207.72

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 10.529

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -5.9315

PM7_Electronigativity_ev 5.9315

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 3.8262851821642196

OPENEYE_Name (3~{S},6~{S})-1,3,4,6-tetrachlorocyclohexa-1,4-diene

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

Canonical_SMILES ClC1=C[C@H](Cl)C(=C[C@@H]1Cl)Cl

InChI 1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H

InChI_3D 1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m0/s1

AuxInfo 1/0/N:1,2,5,3,4,6,9,7,8,10/E:(1,2)(3,6)(4,5)(7,10)(8,9)/rA:14cCCCCCCClClClClHHHH/rB:;d1;d2;s1s4;s2s3;s3;s4;s5;s6;s1;s2;s5;s6;/rC:.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;0,1.0052,0;;1.735,1.0052,0;2.6003,-.5013,0;-.8675,1.5026,0;-.3402,-.9404,0;2.0807,1.9435,0;.8675,-.9975,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;

Duplicates ChEBI513_s0;ChEBI18904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI513_s0.sdf

Formula	C₆H₄Cl₄
MW	217.91
InChIKey	HKAJKOBDBFGGIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	3.96
logP	3.4602
PSA	0
MR	47.078
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.5185
PM7_Total_Energy_ev	-1858.28561
PM7_Electronic_Energy_ev	-8308.65193
PM7_Dipole_Debye	2.90758
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.529
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	195.46
PM7_COSMO_Volue_cubic_ang	207.72
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	10.529
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-5.9315
PM7_Electronigativity_ev	5.9315
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	3.8262851821642196
OPENEYE_Name	(3~{S},6~{S})-1,3,4,6-tetrachlorocyclohexa-1,4-diene
SMILES	C1=C(C(C=C(C1Cl)Cl)Cl)Cl
Canonical_SMILES	ClC1=C[C@H](Cl)C(=C[C@@H]1Cl)Cl
InChI	1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H
InChI_3D	1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m0/s1
AuxInfo	1/0/N:1,2,5,3,4,6,9,7,8,10/E:(1,2)(3,6)(4,5)(7,10)(8,9)/rA:14cCCCCCCClClClClHHHH/rB:;d1;d2;s1s4;s2s3;s3;s4;s5;s6;s1;s2;s5;s6;/rC:.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;0,1.0052,0;;1.735,1.0052,0;2.6003,-.5013,0;-.8675,1.5026,0;-.3402,-.9404,0;2.0807,1.9435,0;.8675,-.9975,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;
Duplicates	ChEBI513_s0;ChEBI18904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI513_s0.sdf