CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110715_s0 (11593)

Formula C₁₄H₁₈

MW 186.3

InChIKey SHZZQBOVKXENLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

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 4.52

logP 3.9755

PSA 0

MR 62.469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.76533

PM7_Total_Energy_ev -1962.74996

PM7_Electronic_Energy_ev -12850.00125

PM7_Dipole_Debye 0.50817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev 0.314

PM7_COSMO_Area_square_ang 241.35

PM7_COSMO_Volue_cubic_ang 265.02

PM7_Electron_Affinity_ev -0.314

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.085068785975929

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

SMILES c1ccc(cc1)CC2=CCC(CC2)C

Canonical_SMILES C[C@H]1CCC(=CC1)Cc1ccccc1

InChI 1/C14H18/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13/h2-6,9,12H,7-8,10-11H2,1H3

InChI_3D 1S/C14H18/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13/h2-6,9,12H,7-8,10-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,9,11,7,10,14,12,6,8/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s9s11;s12;s6s8;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/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;-.6443,6.7856,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;-1.0267,6.4634,0;-.2619,7.1077,0;-.9664,7.168,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL110715_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110715_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110715_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110715_s0.sdf

Formula	C₁₄H₁₈
MW	186.3
InChIKey	SHZZQBOVKXENLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
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	4.52
logP	3.9755
PSA	0
MR	62.469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.76533
PM7_Total_Energy_ev	-1962.74996
PM7_Electronic_Energy_ev	-12850.00125
PM7_Dipole_Debye	0.50817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	0.314
PM7_COSMO_Area_square_ang	241.35
PM7_COSMO_Volue_cubic_ang	265.02
PM7_Electron_Affinity_ev	-0.314
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.085068785975929
OPENEYE_Name	[(4~{S})-4-methylcyclohexen-1-yl]methylbenzene
SMILES	c1ccc(cc1)CC2=CCC(CC2)C
Canonical_SMILES	C[C@H]1CCC(=CC1)Cc1ccccc1
InChI	1/C14H18/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13/h2-6,9,12H,7-8,10-11H2,1H3
InChI_3D	1S/C14H18/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13/h2-6,9,12H,7-8,10-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,9,11,7,10,14,12,6,8/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s9s11;s12;s6s8;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/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;-.6443,6.7856,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;-1.0267,6.4634,0;-.2619,7.1077,0;-.9664,7.168,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL110715_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110715_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110715_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110715_s0.sdf