CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38572 (12389)

Formula C₈H₁₀O

MW 122.17

InChIKey TUAMRELNJMMDMT-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 -41.15958

PM7_Total_Energy_ev -1413.31359

PM7_Electronic_Energy_ev -6763.30945

PM7_Dipole_Debye 1.67417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 166.67

PM7_COSMO_Volue_cubic_ang 162.08

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.090394625442075

OPENEYE_Name 3,5-dimethylphenol

SMILES c1c(cc(cc1C)O)C

Canonical_SMILES Cc1cc(C)cc(c1)O

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

InChI_3D 1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/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:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/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;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;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;-.433,3.2604,0;

Duplicates ChEBI38572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38572.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	TUAMRELNJMMDMT-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	-41.15958
PM7_Total_Energy_ev	-1413.31359
PM7_Electronic_Energy_ev	-6763.30945
PM7_Dipole_Debye	1.67417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	166.67
PM7_COSMO_Volue_cubic_ang	162.08
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.090394625442075
OPENEYE_Name	3,5-dimethylphenol
SMILES	c1c(cc(cc1C)O)C
Canonical_SMILES	Cc1cc(C)cc(c1)O
InChI	1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/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:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/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;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;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;-.433,3.2604,0;
Duplicates	ChEBI38572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38572.sdf