CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111194 (12169)

Formula C₁₁H₁₄O

MW 162.23

InChIKey JHEKSKQMOBLXQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

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 2.76

logP 3.0498

PSA 20.23

MR 50.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.10765

PM7_Total_Energy_ev -1835.59918

PM7_Electronic_Energy_ev -10740.41769

PM7_Dipole_Debye 0.78829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 202.55

PM7_COSMO_Volue_cubic_ang 214.14

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 2.1779428322059786

OPENEYE_Name 2-cyclopentylphenol

SMILES c1ccc(c(c1)C2CCCC2)O

Canonical_SMILES Oc1ccccc1C1CCCC1

InChI 1/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2

InChI_3D 1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2

AuxInfo 1/0/N:7,8,1,2,9,10,3,4,11,5,6,12/E:(1,2)(5,6)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;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;3.784,1.56,0;3.9967,2.5388,0;2.7878,1.4576,0;3.1282,3.0433,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.281,1.5058,0;3.7824,1.06,0;4.2016,2.9949,0;4.4716,2.3824,0;2.8902,.9682,0;2.3117,1.3051,0;2.7567,3.378,0;3.4227,3.4474,0;2.0921,2.778,0;-.433,3.2604,0;

Duplicates CHEMBL111194

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111194.sdf

Formula	C₁₁H₁₄O
MW	162.23
InChIKey	JHEKSKQMOBLXQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
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	2.76
logP	3.0498
PSA	20.23
MR	50.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.10765
PM7_Total_Energy_ev	-1835.59918
PM7_Electronic_Energy_ev	-10740.41769
PM7_Dipole_Debye	0.78829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	202.55
PM7_COSMO_Volue_cubic_ang	214.14
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	2.1779428322059786
OPENEYE_Name	2-cyclopentylphenol
SMILES	c1ccc(c(c1)C2CCCC2)O
Canonical_SMILES	Oc1ccccc1C1CCCC1
InChI	1/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2
InChI_3D	1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2
AuxInfo	1/0/N:7,8,1,2,9,10,3,4,11,5,6,12/E:(1,2)(5,6)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;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;3.784,1.56,0;3.9967,2.5388,0;2.7878,1.4576,0;3.1282,3.0433,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.281,1.5058,0;3.7824,1.06,0;4.2016,2.9949,0;4.4716,2.3824,0;2.8902,.9682,0;2.3117,1.3051,0;2.7567,3.378,0;3.4227,3.4474,0;2.0921,2.778,0;-.433,3.2604,0;
Duplicates	CHEMBL111194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111194.sdf