CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1895 (417)

Formula C₈H₁₀O

MW 122.17

InChIKey KMTDMTZBNYGUNX-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.4873

PSA 20.23

MR 37.5358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.22603

PM7_Total_Energy_ev -1412.84322

PM7_Electronic_Energy_ev -6693.39655

PM7_Dipole_Debye 1.64486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev 0.279

PM7_COSMO_Area_square_ang 167.47

PM7_COSMO_Volue_cubic_ang 162.14

PM7_Electron_Affinity_ev -0.279

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 2.1044429270603096

OPENEYE_Name p-tolylmethanol

SMILES c1cc(ccc1C)CO

Canonical_SMILES OCc1ccc(cc1)C

InChI 1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

InChI_3D 1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9/E:(2,3)(4,5)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;

Duplicates ChEBI1895

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1895.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	KMTDMTZBNYGUNX-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.4873
PSA	20.23
MR	37.5358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.22603
PM7_Total_Energy_ev	-1412.84322
PM7_Electronic_Energy_ev	-6693.39655
PM7_Dipole_Debye	1.64486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	0.279
PM7_COSMO_Area_square_ang	167.47
PM7_COSMO_Volue_cubic_ang	162.14
PM7_Electron_Affinity_ev	-0.279
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	2.1044429270603096
OPENEYE_Name	p-tolylmethanol
SMILES	c1cc(ccc1C)CO
Canonical_SMILES	OCc1ccc(cc1)C
InChI	1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
InChI_3D	1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9/E:(2,3)(4,5)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;
Duplicates	ChEBI1895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1895.sdf