CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28318 (8148)

Formula C₆H₄Cl₂O₂

MW 179

InChIKey OLCABUKQCUOXNU-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 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 1.64

logP 2.4046

PSA 40.46

MR 40.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.75866

PM7_Total_Energy_ev -1915.00716

PM7_Electronic_Energy_ev -8306.82538

PM7_Dipole_Debye 1.63075

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 173.13

PM7_COSMO_Volue_cubic_ang 172.77

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 3.2343195891373053

OPENEYE_Name 3,6-dichlorobenzene-1,2-diol

SMILES c1cc(c(c(c1Cl)O)O)Cl

Canonical_SMILES Oc1c(Cl)ccc(c1O)Cl

InChI 1/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H

InChI_3D 1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H

AuxInfo 1/0/N:1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:14nCCCCCCOOClClHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7365,2.5001,0;

Duplicates ChEBI28318

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28318.sdf

Formula	C₆H₄Cl₂O₂
MW	179
InChIKey	OLCABUKQCUOXNU-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	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	1.64
logP	2.4046
PSA	40.46
MR	40.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.75866
PM7_Total_Energy_ev	-1915.00716
PM7_Electronic_Energy_ev	-8306.82538
PM7_Dipole_Debye	1.63075
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	173.13
PM7_COSMO_Volue_cubic_ang	172.77
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	3.2343195891373053
OPENEYE_Name	3,6-dichlorobenzene-1,2-diol
SMILES	c1cc(c(c(c1Cl)O)O)Cl
Canonical_SMILES	Oc1c(Cl)ccc(c1O)Cl
InChI	1/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
InChI_3D	1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
AuxInfo	1/0/N:1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:14nCCCCCCOOClClHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7365,2.5001,0;
Duplicates	ChEBI28318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28318.sdf