CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26889 (7546)

Formula C₆H₂Cl₄O₂

MW 247.89

InChIKey RRBMVWQICIXSEO-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 2.88

logP 3.7114

PSA 40.46

MR 50.528

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.7396

PM7_Total_Energy_ev -2421.63729

PM7_Electronic_Energy_ev -11215.71964

PM7_Dipole_Debye 1.07645

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 203.99

PM7_COSMO_Volue_cubic_ang 214.91

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.826321411087994

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

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

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

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

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

AuxInfo 1/0/N:5,6,3,4,1,2,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:14nCCCCCCOOClClClClHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;-1.7321,-.5038,0;

Duplicates ChEBI26889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26889.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26889.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26889.sdf

Formula	C₆H₂Cl₄O₂
MW	247.89
InChIKey	RRBMVWQICIXSEO-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	2.88
logP	3.7114
PSA	40.46
MR	50.528
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.7396
PM7_Total_Energy_ev	-2421.63729
PM7_Electronic_Energy_ev	-11215.71964
PM7_Dipole_Debye	1.07645
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	203.99
PM7_COSMO_Volue_cubic_ang	214.91
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.826321411087994
OPENEYE_Name	3,4,5,6-tetrachlorobenzene-1,2-diol
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)O)O
Canonical_SMILES	Oc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChI_3D	1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
AuxInfo	1/0/N:5,6,3,4,1,2,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:14nCCCCCCOOClClClClHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;-1.7321,-.5038,0;
Duplicates	ChEBI26889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26889.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26889.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26889.sdf