CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28054 (7998)

Formula C₇H₈O

MW 108.14

InChIKey QWVGKYWNOKOFNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.7006

PSA 20.23

MR 33.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.70308

PM7_Total_Energy_ev -1263.08097

PM7_Electronic_Energy_ev -5607.76776

PM7_Dipole_Debye 0.77478

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 147.14

PM7_COSMO_Volue_cubic_ang 139.9

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.1930907504363

OPENEYE_Name o-cresol

SMILES c1ccc(c(c1)C)O

Canonical_SMILES Cc1ccccc1O

InChI 1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

InChI_3D 1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;

Duplicates ChEBI28054

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28054.sdf

Formula	C₇H₈O
MW	108.14
InChIKey	QWVGKYWNOKOFNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.7006
PSA	20.23
MR	33.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.70308
PM7_Total_Energy_ev	-1263.08097
PM7_Electronic_Energy_ev	-5607.76776
PM7_Dipole_Debye	0.77478
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	147.14
PM7_COSMO_Volue_cubic_ang	139.9
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.1930907504363
OPENEYE_Name	o-cresol
SMILES	c1ccc(c(c1)C)O
Canonical_SMILES	Cc1ccccc1O
InChI	1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChI_3D	1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;
Duplicates	ChEBI28054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28054.sdf