CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193096 (106525)

Formula C₁₂H₁₈

MW 162.27

InChIKey BEUFNPDESFGGNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 0

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 3.9

logP 3.699

PSA 0

MR 54.362

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.28301

PM7_Total_Energy_ev -1716.98178

PM7_Electronic_Energy_ev -11543.54112

PM7_Dipole_Debye 1.22802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 201.26

PM7_COSMO_Volue_cubic_ang 229.02

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -3.9685

PM7_Electronigativity_ev 3.9685

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 1.7350437644596233

OPENEYE_Name (4~{S},4~{a}~{S})-4,4~{a}-dimethyl-2,3,4,5-tetrahydro-1~{H}-naphthalene

SMILES C1=CCC2(C(=C1)CCCC2C)C

Canonical_SMILES C[C@H]1CCCC2=CC=CC[C@@]12C

InChI 1/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3

InChI_3D 1S/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-,12-/m0/s1

AuxInfo 1/0/N:11,12,1,3,7,8,2,6,5,9,4,10/rA:30cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s7;s8;s4s5s9;s9;s10;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7358,1.0057,0;3.724,2.8547,0;.8687,.5076,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;.5458,1.8959,0;1.19,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;4.1075,2.5339,0;3.3405,3.1755,0;4.0448,3.2382,0;1.1177,.0741,0;.6196,.9412,0;.4351,.2586,0;

Duplicates ChEBI193096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193096.sdf

Formula	C₁₂H₁₈
MW	162.27
InChIKey	BEUFNPDESFGGNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	0
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	3.9
logP	3.699
PSA	0
MR	54.362
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.28301
PM7_Total_Energy_ev	-1716.98178
PM7_Electronic_Energy_ev	-11543.54112
PM7_Dipole_Debye	1.22802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	201.26
PM7_COSMO_Volue_cubic_ang	229.02
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-3.9685
PM7_Electronigativity_ev	3.9685
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	1.7350437644596233
OPENEYE_Name	(4~{S},4~{a}~{S})-4,4~{a}-dimethyl-2,3,4,5-tetrahydro-1~{H}-naphthalene
SMILES	C1=CCC2(C(=C1)CCCC2C)C
Canonical_SMILES	C[C@H]1CCCC2=CC=CC[C@@]12C
InChI	1/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3
InChI_3D	1S/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-,12-/m0/s1
AuxInfo	1/0/N:11,12,1,3,7,8,2,6,5,9,4,10/rA:30cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s7;s8;s4s5s9;s9;s10;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7358,1.0057,0;3.724,2.8547,0;.8687,.5076,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;.5458,1.8959,0;1.19,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;4.1075,2.5339,0;3.3405,3.1755,0;4.0448,3.2382,0;1.1177,.0741,0;.6196,.9412,0;.4351,.2586,0;
Duplicates	ChEBI193096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193096.sdf