CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179192 (95229)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey YYHUMKLNIINDOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.2508

PSA 18.46

MR 57.816

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.50738

PM7_Total_Energy_ev -2362.83294

PM7_Electronic_Energy_ev -16829.96085

PM7_Dipole_Debye 0.32075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev 2.516

PM7_COSMO_Area_square_ang 234.17

PM7_COSMO_Volue_cubic_ang 271.3

PM7_Electron_Affinity_ev -2.516

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 12.166

PM7_Global_Hardness_ev 6.083

PM7_Global_Softness_ev 0.1643925694558606

PM7_Chemical_Potential_ev -3.567

PM7_Electronigativity_ev 3.567

PM7_Back_Donation_Energy_ev -1.52075

PM7_Electrophilicity_ev 1.0458235245766891

OPENEYE_Name (6~{R},8~{S})-2,2,8-trimethyl-1,7-dioxaspiro[5.5]undecane

SMILES C1CC(OC2(C1)CCCC(O2)(C)C)C

Canonical_SMILES C[C@H]1CCC[C@]2(O1)CCCC(O2)(C)C

InChI 1/C12H22O2/c1-10-6-4-8-12(13-10)9-5-7-11(2,3)14-12/h10H,4-9H2,1-3H3

InChI_3D 1S/C12H22O2/c1-10-6-4-8-12(13-10)9-5-7-11(2,3)14-12/h10H,4-9H2,1-3H3/t10-,12+/m0/s1

AuxInfo 1/0/N:10,11,12,1,2,3,6,4,5,7,9,8,13,14/E:(2,3)/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s5;s6;s7;s9;s9;s7s8;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.4999,.8724,0;-3.5227,.8816,0;;-1.5075,.8776,0;-2.5125,.8816,0;-4.0306,.006,0;-.5075,-.8672,0;-2.0075,.0084,0;-3.5227,-.864,0;-.8184,-2.5894,0;-3.3475,-1.8485,0;-5.1652,-1.4678,0;-1.5075,-.864,0;-2.5125,-.864,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-4.4128,-.3164,0;-4.4137,.3273,0;-.0385,-1.0405,0;-1.3105,-2.5005,0;-.3264,-2.6782,0;-.9073,-3.0814,0;-3.8397,-1.9361,0;-2.8552,-1.7609,0;-3.2599,-2.3408,0;-4.9927,-1.9371,0;-5.3377,-.9985,0;-5.6345,-1.6403,0;

Duplicates ChEBI179192

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179192.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	YYHUMKLNIINDOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.2508
PSA	18.46
MR	57.816
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.50738
PM7_Total_Energy_ev	-2362.83294
PM7_Electronic_Energy_ev	-16829.96085
PM7_Dipole_Debye	0.32075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	2.516
PM7_COSMO_Area_square_ang	234.17
PM7_COSMO_Volue_cubic_ang	271.3
PM7_Electron_Affinity_ev	-2.516
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	12.166
PM7_Global_Hardness_ev	6.083
PM7_Global_Softness_ev	0.1643925694558606
PM7_Chemical_Potential_ev	-3.567
PM7_Electronigativity_ev	3.567
PM7_Back_Donation_Energy_ev	-1.52075
PM7_Electrophilicity_ev	1.0458235245766891
OPENEYE_Name	(6~{R},8~{S})-2,2,8-trimethyl-1,7-dioxaspiro[5.5]undecane
SMILES	C1CC(OC2(C1)CCCC(O2)(C)C)C
Canonical_SMILES	C[C@H]1CCC[C@]2(O1)CCCC(O2)(C)C
InChI	1/C12H22O2/c1-10-6-4-8-12(13-10)9-5-7-11(2,3)14-12/h10H,4-9H2,1-3H3
InChI_3D	1S/C12H22O2/c1-10-6-4-8-12(13-10)9-5-7-11(2,3)14-12/h10H,4-9H2,1-3H3/t10-,12+/m0/s1
AuxInfo	1/0/N:10,11,12,1,2,3,6,4,5,7,9,8,13,14/E:(2,3)/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s5;s6;s7;s9;s9;s7s8;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.4999,.8724,0;-3.5227,.8816,0;;-1.5075,.8776,0;-2.5125,.8816,0;-4.0306,.006,0;-.5075,-.8672,0;-2.0075,.0084,0;-3.5227,-.864,0;-.8184,-2.5894,0;-3.3475,-1.8485,0;-5.1652,-1.4678,0;-1.5075,-.864,0;-2.5125,-.864,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-4.4128,-.3164,0;-4.4137,.3273,0;-.0385,-1.0405,0;-1.3105,-2.5005,0;-.3264,-2.6782,0;-.9073,-3.0814,0;-3.8397,-1.9361,0;-2.8552,-1.7609,0;-3.2599,-2.3408,0;-4.9927,-1.9371,0;-5.3377,-.9985,0;-5.6345,-1.6403,0;
Duplicates	ChEBI179192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179192.sdf