CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34241 (10793)

Formula C₈H₁₀O

MW 122.17

InChIKey KUFFULVDNCHOFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

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 1.67

logP 2.009

PSA 20.23

MR 38.397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.68393

PM7_Total_Energy_ev -1413.20501

PM7_Electronic_Energy_ev -6806.0353

PM7_Dipole_Debye 1.04521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 165.82

PM7_COSMO_Volue_cubic_ang 161.41

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.0906114457831326

OPENEYE_Name 2,4-dimethylphenol

SMILES c1cc(c(cc1C)C)O

Canonical_SMILES Cc1ccc(c(c1)C)O

InChI 1/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

InChI_3D 1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.433,3.2604,0;

Duplicates ChEBI34241

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34241.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	KUFFULVDNCHOFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
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	1.67
logP	2.009
PSA	20.23
MR	38.397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.68393
PM7_Total_Energy_ev	-1413.20501
PM7_Electronic_Energy_ev	-6806.0353
PM7_Dipole_Debye	1.04521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	165.82
PM7_COSMO_Volue_cubic_ang	161.41
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.0906114457831326
OPENEYE_Name	2,4-dimethylphenol
SMILES	c1cc(c(cc1C)C)O
Canonical_SMILES	Cc1ccc(c(c1)C)O
InChI	1/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.433,3.2604,0;
Duplicates	ChEBI34241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34241.sdf