CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34444 (10958)

Formula C₁₀H₁₄O

MW 150.22

InChIKey QHPQWRBYOIRBIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

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 2.64

logP 2.6897

PSA 20.23

MR 47.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.23873

PM7_Total_Energy_ev -1712.90642

PM7_Electronic_Energy_ev -9568.54002

PM7_Dipole_Debye 1.70433

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 195.79

PM7_COSMO_Volue_cubic_ang 207.58

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 2.1504679769103903

OPENEYE_Name 4-~{tert}-butylphenol

SMILES c1cc(ccc1C(C)(C)C)O

Canonical_SMILES CC(c1ccc(cc1)O)(C)C

InChI 1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

InChI_3D 1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)(4,5)(6,7)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI34444

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34444.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	QHPQWRBYOIRBIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
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	2.64
logP	2.6897
PSA	20.23
MR	47.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.23873
PM7_Total_Energy_ev	-1712.90642
PM7_Electronic_Energy_ev	-9568.54002
PM7_Dipole_Debye	1.70433
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	195.79
PM7_COSMO_Volue_cubic_ang	207.58
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	2.1504679769103903
OPENEYE_Name	4-~{tert}-butylphenol
SMILES	c1cc(ccc1C(C)(C)C)O
Canonical_SMILES	CC(c1ccc(cc1)O)(C)C
InChI	1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChI_3D	1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)(4,5)(6,7)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI34444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34444.sdf