CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17042 (6098)

Formula C₆H₂Cl₄O₂

MW 247.89

InChIKey STOSPPMGXZPHKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.7114

PSA 40.46

MR 50.528

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.89846

PM7_Total_Energy_ev -2421.72941

PM7_Electronic_Energy_ev -11215.93537

PM7_Dipole_Debye 0.00042

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 204.69

PM7_COSMO_Volue_cubic_ang 215.09

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.6165

PM7_Electronigativity_ev 5.6165

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.930850124610592

OPENEYE_Name 2,3,5,6-tetrachlorobenzene-1,4-diol

SMILES c1(c(c(c(c(c1Cl)Cl)O)Cl)Cl)O

Canonical_SMILES Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)O

InChI 1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

InChI_3D 1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

AuxInfo 1/0/N:3,5,4,6,1,2,9,11,10,12,7,8/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/rA:14nCCCCCCOOClClClClHH/rB:;d1;s1;d2s3;s2d4;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7321,-.5038,0;1.7365,2.5001,0;

Duplicates ChEBI17042;ChEBI57994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17042.sdf

Formula	C₆H₂Cl₄O₂
MW	247.89
InChIKey	STOSPPMGXZPHKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.7114
PSA	40.46
MR	50.528
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.89846
PM7_Total_Energy_ev	-2421.72941
PM7_Electronic_Energy_ev	-11215.93537
PM7_Dipole_Debye	0.00042
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	204.69
PM7_COSMO_Volue_cubic_ang	215.09
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.6165
PM7_Electronigativity_ev	5.6165
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.930850124610592
OPENEYE_Name	2,3,5,6-tetrachlorobenzene-1,4-diol
SMILES	c1(c(c(c(c(c1Cl)Cl)O)Cl)Cl)O
Canonical_SMILES	Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)O
InChI	1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
InChI_3D	1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
AuxInfo	1/0/N:3,5,4,6,1,2,9,11,10,12,7,8/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/rA:14nCCCCCCOOClClClClHH/rB:;d1;s1;d2s3;s2d4;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7321,-.5038,0;1.7365,2.5001,0;
Duplicates	ChEBI17042;ChEBI57994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17042.sdf