CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108176_s0 (8744)

Formula C₁₅H₂₀

MW 200.32

InChIKey BEOHWBPWDWPPRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.2839

PSA 0

MR 67.435

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.19613

PM7_Total_Energy_ev -2112.83102

PM7_Electronic_Energy_ev -14661.27053

PM7_Dipole_Debye 0.65843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 253.07

PM7_COSMO_Volue_cubic_ang 286.68

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 2.049177017984107

OPENEYE_Name 1-methyl-2-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene

SMILES c1ccc(c(c1)C)CC2=CCC(CC2)C

Canonical_SMILES C[C@H]1CCC(=CC1)Cc1ccccc1C

InChI 1/C15H20/c1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3

InChI_3D 1S/C15H20/c1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:14,13,1,2,3,4,9,11,7,10,15,12,5,8,6/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s9s11;s5;s12;s6s8;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;-.8675,4.5079,0;0,4.0104,0;-.8675,5.5131,0;.8675,4.5079,0;.8675,5.5131,0;0,6.0208,0;2.3856,2.3732,0;-.6443,6.7856,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.3001,4.2573,0;-1.3597,5.4253,0;-1.0404,5.9823,0;1.36,4.5942,0;1.0376,4.0377,0;1.0404,5.9823,0;1.3597,5.4253,0;.3221,6.4032,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.0267,6.4634,0;-.2619,7.1077,0;-.9664,7.168,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL108176_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108176_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108176_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108176_s0.sdf

Formula	C₁₅H₂₀
MW	200.32
InChIKey	BEOHWBPWDWPPRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.2839
PSA	0
MR	67.435
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.19613
PM7_Total_Energy_ev	-2112.83102
PM7_Electronic_Energy_ev	-14661.27053
PM7_Dipole_Debye	0.65843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	253.07
PM7_COSMO_Volue_cubic_ang	286.68
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	2.049177017984107
OPENEYE_Name	1-methyl-2-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene
SMILES	c1ccc(c(c1)C)CC2=CCC(CC2)C
Canonical_SMILES	C[C@H]1CCC(=CC1)Cc1ccccc1C
InChI	1/C15H20/c1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3
InChI_3D	1S/C15H20/c1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2/h3-6,9,12H,7-8,10-11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:14,13,1,2,3,4,9,11,7,10,15,12,5,8,6/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s9s11;s5;s12;s6s8;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;-.8675,4.5079,0;0,4.0104,0;-.8675,5.5131,0;.8675,4.5079,0;.8675,5.5131,0;0,6.0208,0;2.3856,2.3732,0;-.6443,6.7856,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.3001,4.2573,0;-1.3597,5.4253,0;-1.0404,5.9823,0;1.36,4.5942,0;1.0376,4.0377,0;1.0404,5.9823,0;1.3597,5.4253,0;.3221,6.4032,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.0267,6.4634,0;-.2619,7.1077,0;-.9664,7.168,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL108176_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108176_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108176_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108176_s0.sdf