CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35096 (11485)

Formula C₁₁H₁₆O

MW 164.25

InChIKey NRZWYNLTFLDQQX-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 3

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 3.14

logP 3.0798

PSA 20.23

MR 52.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.0481

PM7_Total_Energy_ev -1862.78789

PM7_Electronic_Energy_ev -11128.47808

PM7_Dipole_Debye 1.77095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 209.87

PM7_COSMO_Volue_cubic_ang 229.6

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.12803395197709

OPENEYE_Name 4-(1,1-dimethylpropyl)phenol

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

Canonical_SMILES CCC(c1ccc(cc1)O)(C)C

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

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

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(2,3)(5,6)(7,8)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1,0;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;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-.5,0;-1,-1.5,0;-.433,3.2604,0;

Duplicates ChEBI35096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35096.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	NRZWYNLTFLDQQX-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	3
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	3.14
logP	3.0798
PSA	20.23
MR	52.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.0481
PM7_Total_Energy_ev	-1862.78789
PM7_Electronic_Energy_ev	-11128.47808
PM7_Dipole_Debye	1.77095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	209.87
PM7_COSMO_Volue_cubic_ang	229.6
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.12803395197709
OPENEYE_Name	4-(1,1-dimethylpropyl)phenol
SMILES	c1cc(ccc1C(C)(C)CC)O
Canonical_SMILES	CCC(c1ccc(cc1)O)(C)C
InChI	1/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
InChI_3D	1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(2,3)(5,6)(7,8)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1,0;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;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-.5,0;-1,-1.5,0;-.433,3.2604,0;
Duplicates	ChEBI35096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35096.sdf