CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109956 (10736)

Formula C₁₄H₂₂O

MW 206.33

InChIKey JRPBSTGRRSTANR-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 -69.33183

PM7_Total_Energy_ev -2312.90105

PM7_Electronic_Energy_ev -15994.92424

PM7_Dipole_Debye 1.38994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 262.25

PM7_COSMO_Volue_cubic_ang 298.01

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.0478630501591484

OPENEYE_Name 2,6-diisobutylphenol

SMILES c1cc(c(c(c1)CC(C)C)O)CC(C)C

Canonical_SMILES CC(Cc1cccc(c1O)CC(C)C)C

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

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

AuxInfo 1/0/N:7,8,9,10,1,2,3,11,12,13,14,4,5,6,15/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.0999,1.6301,0;-3.47,2.995,0;2.1051,3.3651,0;3.47,2.995,0;-1.735,2.0001,0;1.735,2.0001,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5337,1.8788,0;-2.6662,1.3814,0;-3.3487,1.1963,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;

Duplicates CHEMBL109956

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109956.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	JRPBSTGRRSTANR-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	-69.33183
PM7_Total_Energy_ev	-2312.90105
PM7_Electronic_Energy_ev	-15994.92424
PM7_Dipole_Debye	1.38994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	262.25
PM7_COSMO_Volue_cubic_ang	298.01
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.0478630501591484
OPENEYE_Name	2,6-diisobutylphenol
SMILES	c1cc(c(c(c1)CC(C)C)O)CC(C)C
Canonical_SMILES	CC(Cc1cccc(c1O)CC(C)C)C
InChI	1/C14H22O/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11,15H,8-9H2,1-4H3
InChI_3D	1S/C14H22O/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11,15H,8-9H2,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,11,12,13,14,4,5,6,15/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.0999,1.6301,0;-3.47,2.995,0;2.1051,3.3651,0;3.47,2.995,0;-1.735,2.0001,0;1.735,2.0001,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5337,1.8788,0;-2.6662,1.3814,0;-3.3487,1.1963,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;
Duplicates	CHEMBL109956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109956.sdf