CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38896 (12542)

Formula C₉H₁₂O

MW 136.19

InChIKey FDQQNNZKEJIHMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -47.24847

PM7_Total_Energy_ev -1563.30452

PM7_Electronic_Energy_ev -8156.24912

PM7_Dipole_Debye 2.01213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 180.77

PM7_COSMO_Volue_cubic_ang 184.05

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.247

PM7_Electronigativity_ev 4.247

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 1.9921591561740668

OPENEYE_Name 3,4,5-trimethylphenol

SMILES c1c(c(c(cc1O)C)C)C

Canonical_SMILES Oc1cc(C)c(c(c1)C)C

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

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

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10/E:(1,2)(4,5)(6,7)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI38896

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38896.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	FDQQNNZKEJIHMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-47.24847
PM7_Total_Energy_ev	-1563.30452
PM7_Electronic_Energy_ev	-8156.24912
PM7_Dipole_Debye	2.01213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	180.77
PM7_COSMO_Volue_cubic_ang	184.05
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.247
PM7_Electronigativity_ev	4.247
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	1.9921591561740668
OPENEYE_Name	3,4,5-trimethylphenol
SMILES	c1c(c(c(cc1O)C)C)C
Canonical_SMILES	Oc1cc(C)c(c(c1)C)C
InChI	1/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
InChI_3D	1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10/E:(1,2)(4,5)(6,7)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI38896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38896.sdf