CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27633 (7734)

Formula C₆H₄Cl₂O₂

MW 179

InChIKey QQAHQUBHRBQWBL-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 -76.5265

PM7_Total_Energy_ev -1915.16889

PM7_Electronic_Energy_ev -8243.24138

PM7_Dipole_Debye 1.72239

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 173.89

PM7_COSMO_Volue_cubic_ang 172.58

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.247975053969777

OPENEYE_Name 2,6-dichlorobenzene-1,4-diol

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

Canonical_SMILES Oc1cc(Cl)c(c(c1)Cl)O

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

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

AuxInfo 1/0/N:1,2,3,5,6,4,9,10,7,8/E:(1,2)(4,5)(7,8)/rA:14nCCCCCCOOClClHHHH/rB:;d1s2;;s1d4;d2s4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.7365,2.5001,0;

Duplicates ChEBI27633

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27633.sdf

Formula	C₆H₄Cl₂O₂
MW	179
InChIKey	QQAHQUBHRBQWBL-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	-76.5265
PM7_Total_Energy_ev	-1915.16889
PM7_Electronic_Energy_ev	-8243.24138
PM7_Dipole_Debye	1.72239
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	173.89
PM7_COSMO_Volue_cubic_ang	172.58
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.247975053969777
OPENEYE_Name	2,6-dichlorobenzene-1,4-diol
SMILES	c1c(cc(c(c1Cl)O)Cl)O
Canonical_SMILES	Oc1cc(Cl)c(c(c1)Cl)O
InChI	1/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
InChI_3D	1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
AuxInfo	1/0/N:1,2,3,5,6,4,9,10,7,8/E:(1,2)(4,5)(7,8)/rA:14nCCCCCCOOClClHHHH/rB:;d1s2;;s1d4;d2s4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.7365,2.5001,0;
Duplicates	ChEBI27633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27633.sdf