CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34428 (10943)

Formula C₁₁H₁₆O

MW 164.25

InChIKey YSNKZJBCZRIRQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

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 2.97

logP 2.9808

PSA 20.23

MR 52.659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.49395

PM7_Total_Energy_ev -1862.93446

PM7_Electronic_Energy_ev -10624.60427

PM7_Dipole_Debye 1.59524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 222.28

PM7_COSMO_Volue_cubic_ang 231.4

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 2.1931365439717876

OPENEYE_Name 4-isopentylphenol

SMILES c1cc(ccc1CCC(C)C)O

Canonical_SMILES CC(CCc1ccc(cc1)O)C

InChI 1/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3

InChI_3D 1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3

AuxInfo 1/0/N:7,8,10,9,1,2,3,4,11,5,6,12/E:(1,2)(5,6)(7,8)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s7s8s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-3,0;0,-4,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.433,3.2604,0;

Duplicates ChEBI34428

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34428.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	YSNKZJBCZRIRQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
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	2.97
logP	2.9808
PSA	20.23
MR	52.659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.49395
PM7_Total_Energy_ev	-1862.93446
PM7_Electronic_Energy_ev	-10624.60427
PM7_Dipole_Debye	1.59524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	222.28
PM7_COSMO_Volue_cubic_ang	231.4
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	2.1931365439717876
OPENEYE_Name	4-isopentylphenol
SMILES	c1cc(ccc1CCC(C)C)O
Canonical_SMILES	CC(CCc1ccc(cc1)O)C
InChI	1/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3
InChI_3D	1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3
AuxInfo	1/0/N:7,8,10,9,1,2,3,4,11,5,6,12/E:(1,2)(5,6)(7,8)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s7s8s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-3,0;0,-4,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.433,3.2604,0;
Duplicates	ChEBI34428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34428.sdf