CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106973_s0 (7409)

Formula C₁₅H₂₀

MW 200.32

InChIKey ZAORAXWPYXPIPN-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 -0.64021

PM7_Total_Energy_ev -2112.89253

PM7_Electronic_Energy_ev -14351.16811

PM7_Dipole_Debye 0.44925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 259.96

PM7_COSMO_Volue_cubic_ang 284.84

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.0147942790795863

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

SMILES c1cc(ccc1C)CC2=CCC(CC2)C

Canonical_SMILES C[C@H]1CCC(=CC1)Cc1ccc(cc1)C

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

InChI_3D 1S/C15H20/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15/h3-4,7-9,13H,5-6,10-11H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:13,14,1,2,9,11,3,4,7,10,15,5,12,6,8/E:(3,4)(7,8)/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-1,0;1.1275,7.3592,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;-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;.5,-1,0;0,-1.5,0;-.5,-1,0;.7451,7.6813,0;1.5099,7.037,0;1.4497,7.7416,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL106973_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106973_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106973_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106973_s0.sdf

Formula	C₁₅H₂₀
MW	200.32
InChIKey	ZAORAXWPYXPIPN-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	-0.64021
PM7_Total_Energy_ev	-2112.89253
PM7_Electronic_Energy_ev	-14351.16811
PM7_Dipole_Debye	0.44925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	259.96
PM7_COSMO_Volue_cubic_ang	284.84
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.0147942790795863
OPENEYE_Name	1-methyl-4-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene
SMILES	c1cc(ccc1C)CC2=CCC(CC2)C
Canonical_SMILES	C[C@H]1CCC(=CC1)Cc1ccc(cc1)C
InChI	1/C15H20/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15/h3-4,7-9,13H,5-6,10-11H2,1-2H3
InChI_3D	1S/C15H20/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15/h3-4,7-9,13H,5-6,10-11H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:13,14,1,2,9,11,3,4,7,10,15,5,12,6,8/E:(3,4)(7,8)/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-1,0;1.1275,7.3592,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;-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;.5,-1,0;0,-1.5,0;-.5,-1,0;.7451,7.6813,0;1.5099,7.037,0;1.4497,7.7416,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL106973_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106973_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106973_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106973_s0.sdf