CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105776_s0 (6007)

Formula C₁₅H₂₀O

MW 216.32

InChIKey ANCZDJPRPQIWHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.9841

PSA 9.23

MR 68.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.66626

PM7_Total_Energy_ev -2407.6518

PM7_Electronic_Energy_ev -16119.69713

PM7_Dipole_Debye 1.6537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 270.36

PM7_COSMO_Volue_cubic_ang 296.75

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 2.0234329553035355

OPENEYE_Name 1-methoxy-4-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene

SMILES c1cc(ccc1CC2=CCC(CC2)C)OC

Canonical_SMILES COc1ccc(cc1)CC1=CC[C@H](CC1)C

InChI 1/C15H20O/c1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14/h5,7-10,12H,3-4,6,11H2,1-2H3

InChI_3D 1S/C15H20O/c1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14/h5,7-10,12H,3-4,6,11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:13,14,9,11,7,10,1,2,3,4,15,12,8,5,6,16/E:(7,8)(9,10)/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s10;s9s11;s12;;s5s8;s6s14;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.8675,-2.4975,0;0,-2,0;-.8675,-3.5027,0;.8675,-2.4975,0;.8675,-3.5027,0;0,-4.0104,0;-1.1275,-5.3488,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-2.2469,0;-1.3597,-3.4149,0;-1.0404,-3.9719,0;1.36,-2.5838,0;1.0376,-2.0273,0;1.0404,-3.9719,0;1.3597,-3.4149,0;.3221,-4.3928,0;-.7451,-5.6709,0;-1.5099,-5.0266,0;-1.4497,-5.7312,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;

Duplicates CHEMBL105776_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105776_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105776_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105776_s0.sdf

Formula	C₁₅H₂₀O
MW	216.32
InChIKey	ANCZDJPRPQIWHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.9841
PSA	9.23
MR	68.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.66626
PM7_Total_Energy_ev	-2407.6518
PM7_Electronic_Energy_ev	-16119.69713
PM7_Dipole_Debye	1.6537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	270.36
PM7_COSMO_Volue_cubic_ang	296.75
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	2.0234329553035355
OPENEYE_Name	1-methoxy-4-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene
SMILES	c1cc(ccc1CC2=CCC(CC2)C)OC
Canonical_SMILES	COc1ccc(cc1)CC1=CC[C@H](CC1)C
InChI	1/C15H20O/c1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14/h5,7-10,12H,3-4,6,11H2,1-2H3
InChI_3D	1S/C15H20O/c1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14/h5,7-10,12H,3-4,6,11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:13,14,9,11,7,10,1,2,3,4,15,12,8,5,6,16/E:(7,8)(9,10)/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s10;s9s11;s12;;s5s8;s6s14;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.8675,-2.4975,0;0,-2,0;-.8675,-3.5027,0;.8675,-2.4975,0;.8675,-3.5027,0;0,-4.0104,0;-1.1275,-5.3488,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-2.2469,0;-1.3597,-3.4149,0;-1.0404,-3.9719,0;1.36,-2.5838,0;1.0376,-2.0273,0;1.0404,-3.9719,0;1.3597,-3.4149,0;.3221,-4.3928,0;-.7451,-5.6709,0;-1.5099,-5.0266,0;-1.4497,-5.7312,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;
Duplicates	CHEMBL105776_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105776_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105776_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105776_s0.sdf