CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109774 (10528)

Formula C₁₄H₂₂O

MW 206.33

InChIKey HODFXOIYAQPWHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

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 3.88

logP 3.7892

PSA 20.23

MR 67.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.55689

PM7_Total_Energy_ev -2312.91862

PM7_Electronic_Energy_ev -15787.42277

PM7_Dipole_Debye 1.01799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 265.77

PM7_COSMO_Volue_cubic_ang 299.27

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 2.057401919214461

OPENEYE_Name 2,4-diisobutylphenol

SMILES c1cc(c(cc1CC(C)C)CC(C)C)O

Canonical_SMILES CC(Cc1ccc(c(c1)CC(C)C)O)C

InChI 1/C14H22O/c1-10(2)7-12-5-6-14(15)13(9-12)8-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3

InChI_3D 1S/C14H22O/c1-10(2)7-12-5-6-14(15)13(9-12)8-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,11,12,3,13,14,4,5,6,15/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s4;s5;s7s8s11;s9s10s12;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1,-2,0;-1,-2,0;3.0999,1.6301,0;2.7299,.2651,0;0,-1,0;1.735,2.0001,0;0,-2,0;2.2324,1.1326,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;3.3487,1.1963,0;2.8512,2.0638,0;3.5337,1.8788,0;2.2961,.0164,0;3.1636,.5139,0;2.9786,-.1686,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;2.1687,2.2489,0;0,-2.5,0;1.7987,.8839,0;-.433,3.2604,0;

Duplicates CHEMBL109774

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109774.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	HODFXOIYAQPWHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
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	3.88
logP	3.7892
PSA	20.23
MR	67.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.55689
PM7_Total_Energy_ev	-2312.91862
PM7_Electronic_Energy_ev	-15787.42277
PM7_Dipole_Debye	1.01799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	265.77
PM7_COSMO_Volue_cubic_ang	299.27
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	2.057401919214461
OPENEYE_Name	2,4-diisobutylphenol
SMILES	c1cc(c(cc1CC(C)C)CC(C)C)O
Canonical_SMILES	CC(Cc1ccc(c(c1)CC(C)C)O)C
InChI	1/C14H22O/c1-10(2)7-12-5-6-14(15)13(9-12)8-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3
InChI_3D	1S/C14H22O/c1-10(2)7-12-5-6-14(15)13(9-12)8-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,11,12,3,13,14,4,5,6,15/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s4;s5;s7s8s11;s9s10s12;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1,-2,0;-1,-2,0;3.0999,1.6301,0;2.7299,.2651,0;0,-1,0;1.735,2.0001,0;0,-2,0;2.2324,1.1326,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;3.3487,1.1963,0;2.8512,2.0638,0;3.5337,1.8788,0;2.2961,.0164,0;3.1636,.5139,0;2.9786,-.1686,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;2.1687,2.2489,0;0,-2.5,0;1.7987,.8839,0;-.433,3.2604,0;
Duplicates	CHEMBL109774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109774.sdf