CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27995 (7968)

Formula C₈H₁₀O

MW 122.17

InChIKey JJCKHVUTVOPLBV-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 -30.33891

PM7_Total_Energy_ev -1412.84601

PM7_Electronic_Energy_ev -6724.55598

PM7_Dipole_Debye 1.47301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 167.23

PM7_COSMO_Volue_cubic_ang 161.65

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 2.13323242248263

OPENEYE_Name m-tolylmethanol

SMILES c1cc(cc(c1)CO)C

Canonical_SMILES OCc1cccc(c1)C

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

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

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;

Duplicates ChEBI27995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27995.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	JJCKHVUTVOPLBV-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	-30.33891
PM7_Total_Energy_ev	-1412.84601
PM7_Electronic_Energy_ev	-6724.55598
PM7_Dipole_Debye	1.47301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	167.23
PM7_COSMO_Volue_cubic_ang	161.65
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	2.13323242248263
OPENEYE_Name	m-tolylmethanol
SMILES	c1cc(cc(c1)CO)C
Canonical_SMILES	OCc1cccc(c1)C
InChI	1/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
InChI_3D	1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;
Duplicates	ChEBI27995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27995.sdf