CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111140 (12097)

Formula C₁₆H₂₂O

MW 230.35

InChIKey BMTAWHXOXODJBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

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 4.45

logP 4.7074

PSA 20.23

MR 72.625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.99729

PM7_Total_Energy_ev -2558.1663

PM7_Electronic_Energy_ev -18519.48045

PM7_Dipole_Debye 1.41537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 273.52

PM7_COSMO_Volue_cubic_ang 305.56

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 2.0685659128065397

OPENEYE_Name 2,6-dicyclopentylphenol

SMILES c1cc(c(c(c1)C2CCCC2)O)C3CCCC3

Canonical_SMILES Oc1c(cccc1C1CCCC1)C1CCCC1

InChI 1/C16H22O/c17-16-14(12-6-1-2-7-12)10-5-11-15(16)13-8-3-4-9-13/h5,10-13,17H,1-4,6-9H2

InChI_3D 1S/C16H22O/c17-16-14(12-6-1-2-7-12)10-5-11-15(16)13-8-3-4-9-13/h5,10-13,17H,1-4,6-9H2

AuxInfo 1/0/N:7,8,9,10,1,11,12,13,14,2,3,15,16,4,5,6,17/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(14,15)/rA:39nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s7;s8;s9;s10;s4s11s12;s5s13s14;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/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;3.784,1.56,0;3.9967,2.5388,0;-2.7878,1.4576,0;-3.1282,3.0433,0;2.7878,1.4576,0;3.1282,3.0433,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.281,1.5058,0;-3.7824,1.06,0;-4.2016,2.9949,0;-4.4716,2.3824,0;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;2.8902,.9682,0;2.3117,1.3051,0;2.7567,3.378,0;3.4227,3.4474,0;-2.0921,2.778,0;2.0921,2.778,0;-.433,3.2604,0;

Duplicates CHEMBL111140

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111140.sdf

Formula	C₁₆H₂₂O
MW	230.35
InChIKey	BMTAWHXOXODJBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
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	4.45
logP	4.7074
PSA	20.23
MR	72.625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.99729
PM7_Total_Energy_ev	-2558.1663
PM7_Electronic_Energy_ev	-18519.48045
PM7_Dipole_Debye	1.41537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	273.52
PM7_COSMO_Volue_cubic_ang	305.56
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	2.0685659128065397
OPENEYE_Name	2,6-dicyclopentylphenol
SMILES	c1cc(c(c(c1)C2CCCC2)O)C3CCCC3
Canonical_SMILES	Oc1c(cccc1C1CCCC1)C1CCCC1
InChI	1/C16H22O/c17-16-14(12-6-1-2-7-12)10-5-11-15(16)13-8-3-4-9-13/h5,10-13,17H,1-4,6-9H2
InChI_3D	1S/C16H22O/c17-16-14(12-6-1-2-7-12)10-5-11-15(16)13-8-3-4-9-13/h5,10-13,17H,1-4,6-9H2
AuxInfo	1/0/N:7,8,9,10,1,11,12,13,14,2,3,15,16,4,5,6,17/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(14,15)/rA:39nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s7;s8;s9;s10;s4s11s12;s5s13s14;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/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;3.784,1.56,0;3.9967,2.5388,0;-2.7878,1.4576,0;-3.1282,3.0433,0;2.7878,1.4576,0;3.1282,3.0433,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.281,1.5058,0;-3.7824,1.06,0;-4.2016,2.9949,0;-4.4716,2.3824,0;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;2.8902,.9682,0;2.3117,1.3051,0;2.7567,3.378,0;3.4227,3.4474,0;-2.0921,2.778,0;2.0921,2.778,0;-.433,3.2604,0;
Duplicates	CHEMBL111140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111140.sdf