CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108930 (9557)

Formula C₉H₁₂O

MW 136.19

InChIKey BPRYUXCVCCNUFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

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 1.96

logP 2.3174

PSA 20.23

MR 43.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.43523

PM7_Total_Energy_ev -1563.31568

PM7_Electronic_Energy_ev -8170.20764

PM7_Dipole_Debye 1.34034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 182.78

PM7_COSMO_Volue_cubic_ang 182.92

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 1.9777179222085615

OPENEYE_Name 2,4,6-trimethylphenol

SMILES c1c(cc(c(c1C)O)C)C

Canonical_SMILES Cc1cc(C)c(c(c1)C)O

InChI 1/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChI_3D 1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10/E:(2,3)(4,5)(7,8)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-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 CHEMBL108930

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108930.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	BPRYUXCVCCNUFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
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	1.96
logP	2.3174
PSA	20.23
MR	43.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.43523
PM7_Total_Energy_ev	-1563.31568
PM7_Electronic_Energy_ev	-8170.20764
PM7_Dipole_Debye	1.34034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	182.78
PM7_COSMO_Volue_cubic_ang	182.92
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	1.9777179222085615
OPENEYE_Name	2,4,6-trimethylphenol
SMILES	c1c(cc(c(c1C)O)C)C
Canonical_SMILES	Cc1cc(C)c(c(c1)C)O
InChI	1/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChI_3D	1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10/E:(2,3)(4,5)(7,8)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-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	CHEMBL108930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108930.sdf