CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180557 (96371)

Formula C₈H₁₀O

MW 122.17

InChIKey NXXYKOUNUYWIHA-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 -38.3739

PM7_Total_Energy_ev -1413.19026

PM7_Electronic_Energy_ev -6878.71531

PM7_Dipole_Debye 1.2784

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 164.15

PM7_COSMO_Volue_cubic_ang 161.62

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.0791645981410607

OPENEYE_Name 2,6-dimethylphenol

SMILES c1cc(c(c(c1)C)O)C

Canonical_SMILES Cc1cccc(c1O)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;

Duplicates ChEBI180557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180557.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	NXXYKOUNUYWIHA-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	-38.3739
PM7_Total_Energy_ev	-1413.19026
PM7_Electronic_Energy_ev	-6878.71531
PM7_Dipole_Debye	1.2784
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	164.15
PM7_COSMO_Volue_cubic_ang	161.62
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.0791645981410607
OPENEYE_Name	2,6-dimethylphenol
SMILES	c1cc(c(c(c1)C)O)C
Canonical_SMILES	Cc1cccc(c1O)C
InChI	1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;
Duplicates	ChEBI180557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180557.sdf