CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28975_s0 (8523)

Formula C₆H₆Cl₂O₂

MW 181.02

InChIKey CPXFTNFOQXXRBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.9672

PSA 40.46

MR 39.8096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.67233

PM7_Total_Energy_ev -1941.65456

PM7_Electronic_Energy_ev -8763.9894

PM7_Dipole_Debye 0.02011

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 178

PM7_COSMO_Volue_cubic_ang 180.2

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 9.878

PM7_Global_Hardness_ev 4.939

PM7_Global_Softness_ev 0.2024701356549909

PM7_Chemical_Potential_ev -5.545

PM7_Electronigativity_ev 5.545

PM7_Back_Donation_Energy_ev -1.23475

PM7_Electrophilicity_ev 3.112677161368698

OPENEYE_Name (1~{R},4~{S})-2,5-dichlorocyclohexa-2,5-diene-1,4-diol

SMILES C1=C(C(C=C(C1O)Cl)O)Cl

Canonical_SMILES O[C@@H]1C=C(Cl)[C@H](C=C1Cl)O

InChI 1/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H

InChI_3D 1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6+

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16cCCCCCCOOClClHHHHHH/rB:;d1;d2;s1s4;s2s3;s5;s6;s3;s4;s1;s2;s5;s6;s7;s8;/rC:.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;0,1.0052,0;;1.735,1.0052,0;-.3402,-.9404,0;2.0807,1.9435,0;2.6003,-.5013,0;-.8675,1.5026,0;.8675,-.9975,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;-.8324,-1.0281,0;2.5735,2.0284,0;

Duplicates ChEBI28975_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28975_s0.sdf

Formula	C₆H₆Cl₂O₂
MW	181.02
InChIKey	CPXFTNFOQXXRBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.9672
PSA	40.46
MR	39.8096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.67233
PM7_Total_Energy_ev	-1941.65456
PM7_Electronic_Energy_ev	-8763.9894
PM7_Dipole_Debye	0.02011
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	178
PM7_COSMO_Volue_cubic_ang	180.2
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	9.878
PM7_Global_Hardness_ev	4.939
PM7_Global_Softness_ev	0.2024701356549909
PM7_Chemical_Potential_ev	-5.545
PM7_Electronigativity_ev	5.545
PM7_Back_Donation_Energy_ev	-1.23475
PM7_Electrophilicity_ev	3.112677161368698
OPENEYE_Name	(1~{R},4~{S})-2,5-dichlorocyclohexa-2,5-diene-1,4-diol
SMILES	C1=C(C(C=C(C1O)Cl)O)Cl
Canonical_SMILES	O[C@@H]1C=C(Cl)[C@H](C=C1Cl)O
InChI	1/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H
InChI_3D	1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6+
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16cCCCCCCOOClClHHHHHH/rB:;d1;d2;s1s4;s2s3;s5;s6;s3;s4;s1;s2;s5;s6;s7;s8;/rC:.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;0,1.0052,0;;1.735,1.0052,0;-.3402,-.9404,0;2.0807,1.9435,0;2.6003,-.5013,0;-.8675,1.5026,0;.8675,-.9975,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;-.8324,-1.0281,0;2.5735,2.0284,0;
Duplicates	ChEBI28975_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28975_s0.sdf