CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109663 (10398)

Formula C₁₈H₂₆O

MW 258.4

InChIKey AUEZNTKYSSUTGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

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 1

XLogP3 0

XLogP 5.44

logP 5.4876

PSA 20.23

MR 82.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.15451

PM7_Total_Energy_ev -2858.36367

PM7_Electronic_Energy_ev -22153.13676

PM7_Dipole_Debye 1.44151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 304.46

PM7_COSMO_Volue_cubic_ang 345.27

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.077214009582925

OPENEYE_Name 2,6-dicyclohexylphenol

SMILES c1cc(c(c(c1)C2CCCCC2)O)C3CCCCC3

Canonical_SMILES Oc1c(cccc1C1CCCCC1)C1CCCCC1

InChI 1/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2

InChI_3D 1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2

AuxInfo 1/0/N:7,8,9,10,11,12,1,13,14,15,16,2,3,17,18,4,5,6,19/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s7;s8;s8;s9;s10;s11;s12;s4s13s14;s5s15s16;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.3637,2.0144,0;4.3637,2.0144,0;-3.7194,1.2496,0;-4.0291,2.9568,0;3.7194,1.2496,0;4.0291,2.9568,0;-2.7303,1.429,0;-3.04,3.1362,0;2.7303,1.429,0;3.04,3.1362,0;-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;-4.7982,2.2618,0;-4.6836,1.6301,0;4.7982,2.2618,0;4.6836,1.6301,0;-4.1517,.9983,0;-3.5465,.7805,0;-4.032,3.4567,0;-4.5221,3.0402,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;-2.7289,.929,0;-2.2378,1.3427,0;-2.6092,3.39,0;-3.2142,3.6048,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;-2.0669,2.7585,0;2.0669,2.7585,0;-.433,3.2604,0;

Duplicates CHEMBL109663

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109663.sdf

Formula	C₁₈H₂₆O
MW	258.4
InChIKey	AUEZNTKYSSUTGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
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	1
XLogP3	0
XLogP	5.44
logP	5.4876
PSA	20.23
MR	82.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.15451
PM7_Total_Energy_ev	-2858.36367
PM7_Electronic_Energy_ev	-22153.13676
PM7_Dipole_Debye	1.44151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	304.46
PM7_COSMO_Volue_cubic_ang	345.27
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.077214009582925
OPENEYE_Name	2,6-dicyclohexylphenol
SMILES	c1cc(c(c(c1)C2CCCCC2)O)C3CCCCC3
Canonical_SMILES	Oc1c(cccc1C1CCCCC1)C1CCCCC1
InChI	1/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2
InChI_3D	1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2
AuxInfo	1/0/N:7,8,9,10,11,12,1,13,14,15,16,2,3,17,18,4,5,6,19/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s7;s8;s8;s9;s10;s11;s12;s4s13s14;s5s15s16;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.3637,2.0144,0;4.3637,2.0144,0;-3.7194,1.2496,0;-4.0291,2.9568,0;3.7194,1.2496,0;4.0291,2.9568,0;-2.7303,1.429,0;-3.04,3.1362,0;2.7303,1.429,0;3.04,3.1362,0;-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;-4.7982,2.2618,0;-4.6836,1.6301,0;4.7982,2.2618,0;4.6836,1.6301,0;-4.1517,.9983,0;-3.5465,.7805,0;-4.032,3.4567,0;-4.5221,3.0402,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;-2.7289,.929,0;-2.2378,1.3427,0;-2.6092,3.39,0;-3.2142,3.6048,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;-2.0669,2.7585,0;2.0669,2.7585,0;-.433,3.2604,0;
Duplicates	CHEMBL109663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109663.sdf