CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105943_s0 (6209)

Formula C₁₅H₂₀

MW 200.32

InChIKey LPBRLBZDZKBAQG-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 2

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 5

logP 4.5365

PSA 0

MR 67.276

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.60484

PM7_Total_Energy_ev -2112.59795

PM7_Electronic_Energy_ev -14664.61894

PM7_Dipole_Debye 0.57583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 255.03

PM7_COSMO_Volue_cubic_ang 285.69

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 2.062026056927585

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

SMILES c1ccc(cc1)C(C2=CCC(CC2)C)C

Canonical_SMILES C[C@H]1CCC(=CC1)[C@@H](c1ccccc1)C

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

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

AuxInfo 1/0/N:13,14,1,2,3,4,5,9,11,7,10,12,15,6,8/E:(4,5)(6,7)/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s9s11;s12;;s6s8s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8675,5.2579,0;0,4.7604,0;-.8675,6.2631,0;.8675,5.2579,0;.8675,6.2631,0;0,6.7708,0;-.6443,7.5356,0;-1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.0073,0;-1.3597,6.1753,0;-1.0404,6.7323,0;1.36,5.3442,0;1.0376,4.7877,0;1.0404,6.7323,0;1.3597,6.1753,0;.3221,7.1532,0;-1.0267,7.2134,0;-.2619,7.8577,0;-.9664,7.918,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;

Duplicates CHEMBL105943_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105943_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105943_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105943_s0.sdf

Formula	C₁₅H₂₀
MW	200.32
InChIKey	LPBRLBZDZKBAQG-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	2
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	5
logP	4.5365
PSA	0
MR	67.276
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.60484
PM7_Total_Energy_ev	-2112.59795
PM7_Electronic_Energy_ev	-14664.61894
PM7_Dipole_Debye	0.57583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	255.03
PM7_COSMO_Volue_cubic_ang	285.69
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	2.062026056927585
OPENEYE_Name	[(1~{S})-1-[(4~{S})-4-methylcyclohexen-1-yl]ethyl]benzene
SMILES	c1ccc(cc1)C(C2=CCC(CC2)C)C
Canonical_SMILES	C[C@H]1CCC(=CC1)[C@@H](c1ccccc1)C
InChI	1/C15H20/c1-12-8-10-15(11-9-12)13(2)14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3
InChI_3D	1S/C15H20/c1-12-8-10-15(11-9-12)13(2)14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3/t12-,13-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,9,11,7,10,12,15,6,8/E:(4,5)(6,7)/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s10;s9s11;s12;;s6s8s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8675,5.2579,0;0,4.7604,0;-.8675,6.2631,0;.8675,5.2579,0;.8675,6.2631,0;0,6.7708,0;-.6443,7.5356,0;-1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.0073,0;-1.3597,6.1753,0;-1.0404,6.7323,0;1.36,5.3442,0;1.0376,4.7877,0;1.0404,6.7323,0;1.3597,6.1753,0;.3221,7.1532,0;-1.0267,7.2134,0;-.2619,7.8577,0;-.9664,7.918,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;
Duplicates	CHEMBL105943_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105943_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105943_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105943_s0.sdf