CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38570 (12387)

Formula C₉H₁₂O

MW 136.19

InChIKey OGRAOKJKVGDSFR-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 -48.08799

PM7_Total_Energy_ev -1563.34231

PM7_Electronic_Energy_ev -8161.06082

PM7_Dipole_Debye 1.14529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev 0.311

PM7_COSMO_Area_square_ang 182.08

PM7_COSMO_Volue_cubic_ang 182.88

PM7_Electron_Affinity_ev -0.311

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 1.9868217564761177

OPENEYE_Name 2,3,5-trimethylphenol

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

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

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

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

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;

Duplicates ChEBI38570

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38570.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	OGRAOKJKVGDSFR-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	-48.08799
PM7_Total_Energy_ev	-1563.34231
PM7_Electronic_Energy_ev	-8161.06082
PM7_Dipole_Debye	1.14529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	0.311
PM7_COSMO_Area_square_ang	182.08
PM7_COSMO_Volue_cubic_ang	182.88
PM7_Electron_Affinity_ev	-0.311
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	1.9868217564761177
OPENEYE_Name	2,3,5-trimethylphenol
SMILES	c1c(cc(c(c1C)C)O)C
Canonical_SMILES	Cc1cc(C)c(c(c1)O)C
InChI	1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
InChI_3D	1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;
Duplicates	ChEBI38570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38570.sdf