CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27545 (7668)

Formula C₆H₄Cl₂O₂

MW 179

InChIKey AYNPIRVEWMUJDE-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 1.42

logP 2.4046

PSA 40.46

MR 40.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.02373

PM7_Total_Energy_ev -1915.14601

PM7_Electronic_Energy_ev -8217.42669

PM7_Dipole_Debye 0.0157

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 175.51

PM7_COSMO_Volue_cubic_ang 175.04

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 3.211882759456838

OPENEYE_Name 2,5-dichlorobenzene-1,4-diol

SMILES c1c(c(cc(c1Cl)O)Cl)O

Canonical_SMILES Oc1cc(Cl)c(cc1Cl)O

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

InChI_3D 1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/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;s2;s1d4;d2s3;s3;s4;s5;s6;s1;s2;s7;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.1662,.2456,0;

Duplicates ChEBI27545

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27545.sdf

Formula	C₆H₄Cl₂O₂
MW	179
InChIKey	AYNPIRVEWMUJDE-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	1.42
logP	2.4046
PSA	40.46
MR	40.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.02373
PM7_Total_Energy_ev	-1915.14601
PM7_Electronic_Energy_ev	-8217.42669
PM7_Dipole_Debye	0.0157
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	175.51
PM7_COSMO_Volue_cubic_ang	175.04
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	3.211882759456838
OPENEYE_Name	2,5-dichlorobenzene-1,4-diol
SMILES	c1c(c(cc(c1Cl)O)Cl)O
Canonical_SMILES	Oc1cc(Cl)c(cc1Cl)O
InChI	1/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
InChI_3D	1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/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;s2;s1d4;d2s3;s3;s4;s5;s6;s1;s2;s7;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	ChEBI27545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27545.sdf