CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179263 (95277)

Formula C₈H₁₀O₂

MW 138.17

InChIKey SGWZVZZVXOJRAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

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 0.78

logP 1.7146

PSA 40.46

MR 40.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.54674

PM7_Total_Energy_ev -1708.56113

PM7_Electronic_Energy_ev -8347.63312

PM7_Dipole_Debye 0.63416

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 173.56

PM7_COSMO_Volue_cubic_ang 172.9

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.3105

PM7_Electronigativity_ev 4.3105

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.1627761901990454

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

SMILES c1c(c(c(cc1O)C)O)C

Canonical_SMILES Oc1cc(C)c(c(c1)C)O

InChI 1/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3

InChI_3D 1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI179263

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179263.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	SGWZVZZVXOJRAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
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	0.78
logP	1.7146
PSA	40.46
MR	40.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.54674
PM7_Total_Energy_ev	-1708.56113
PM7_Electronic_Energy_ev	-8347.63312
PM7_Dipole_Debye	0.63416
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	173.56
PM7_COSMO_Volue_cubic_ang	172.9
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.3105
PM7_Electronigativity_ev	4.3105
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.1627761901990454
OPENEYE_Name	2,6-dimethylbenzene-1,4-diol
SMILES	c1c(c(c(cc1O)C)O)C
Canonical_SMILES	Oc1cc(C)c(c(c1)C)O
InChI	1/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
InChI_3D	1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI179263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179263.sdf