CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46702 (13672)

Formula C₁₂H₂₂O

MW 182.31

InChIKey JLPUXFOGCDVKGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.1178

PSA 20.23

MR 56.5098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.19437

PM7_Total_Energy_ev -2067.63362

PM7_Electronic_Energy_ev -14860.23817

PM7_Dipole_Debye 1.84095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev 3.216

PM7_COSMO_Area_square_ang 214.47

PM7_COSMO_Volue_cubic_ang 251.39

PM7_Electron_Affinity_ev -3.216

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 12.989

PM7_Global_Hardness_ev 6.4945

PM7_Global_Softness_ev 0.15397644160443452

PM7_Chemical_Potential_ev -3.2785

PM7_Electronigativity_ev 3.2785

PM7_Back_Donation_Energy_ev -1.623625

PM7_Electrophilicity_ev 0.8275126838093771

OPENEYE_Name (4~{S},4~{a}~{S},8~{a}~{R})-4,8~{a}-dimethyldecalin-4~{a}-ol

SMILES C1CCC2(C(CCCC2(C1)C)C)O

Canonical_SMILES C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C

InChI 1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3

InChI_3D 1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13/rA:35cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s3;s2;s4;s5s6;s7s8s9;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;1.4712,2.8487,0;2.6025,.5011,0;.8687,.5076,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;2.922,1.8959,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;.8675,.0076,0;

Duplicates ChEBI46702;ChEBI46705

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46702.sdf

Formula	C₁₂H₂₂O
MW	182.31
InChIKey	JLPUXFOGCDVKGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.1178
PSA	20.23
MR	56.5098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.19437
PM7_Total_Energy_ev	-2067.63362
PM7_Electronic_Energy_ev	-14860.23817
PM7_Dipole_Debye	1.84095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	3.216
PM7_COSMO_Area_square_ang	214.47
PM7_COSMO_Volue_cubic_ang	251.39
PM7_Electron_Affinity_ev	-3.216
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	12.989
PM7_Global_Hardness_ev	6.4945
PM7_Global_Softness_ev	0.15397644160443452
PM7_Chemical_Potential_ev	-3.2785
PM7_Electronigativity_ev	3.2785
PM7_Back_Donation_Energy_ev	-1.623625
PM7_Electrophilicity_ev	0.8275126838093771
OPENEYE_Name	(4~{S},4~{a}~{S},8~{a}~{R})-4,8~{a}-dimethyldecalin-4~{a}-ol
SMILES	C1CCC2(C(CCCC2(C1)C)C)O
Canonical_SMILES	C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C
InChI	1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
InChI_3D	1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13/rA:35cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s3;s2;s4;s5s6;s7s8s9;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;1.4712,2.8487,0;2.6025,.5011,0;.8687,.5076,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;2.922,1.8959,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;.8675,.0076,0;
Duplicates	ChEBI46702;ChEBI46705
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46702.sdf