CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191381 (105205)

Formula C₈H₁₀O

MW 122.17

InChIKey NKTOLZVEWDHZMU-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 -39.35384

PM7_Total_Energy_ev -1413.23442

PM7_Electronic_Energy_ev -6807.66331

PM7_Dipole_Debye 1.38228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 165.73

PM7_COSMO_Volue_cubic_ang 161.63

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.080559552599758

OPENEYE_Name 2,5-dimethylphenol

SMILES c1cc(c(cc1C)O)C

Canonical_SMILES Cc1ccc(c(c1)O)C

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

InChI_3D 1S/C8H10O/c1-6-3-4-7(2)8(9)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;s2;s3d5;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;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.433,3.2604,0;

Duplicates ChEBI191381

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191381.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	NKTOLZVEWDHZMU-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	-39.35384
PM7_Total_Energy_ev	-1413.23442
PM7_Electronic_Energy_ev	-6807.66331
PM7_Dipole_Debye	1.38228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	165.73
PM7_COSMO_Volue_cubic_ang	161.63
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.080559552599758
OPENEYE_Name	2,5-dimethylphenol
SMILES	c1cc(c(cc1C)O)C
Canonical_SMILES	Cc1ccc(c(c1)O)C
InChI	1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O/c1-6-3-4-7(2)8(9)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;s2;s3d5;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;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.433,3.2604,0;
Duplicates	ChEBI191381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191381.sdf