CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179193 (95230)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey GQFXONDLLBLIDP-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 4

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 3.74

logP 3.1067

PSA 18.46

MR 57.778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.42459

PM7_Total_Energy_ev -2362.88819

PM7_Electronic_Energy_ev -16565.29307

PM7_Dipole_Debye 0.06559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev 2.48

PM7_COSMO_Area_square_ang 241.58

PM7_COSMO_Volue_cubic_ang 270.21

PM7_Electron_Affinity_ev -2.48

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 12.255

PM7_Global_Hardness_ev 6.1275

PM7_Global_Softness_ev 0.1631986944104447

PM7_Chemical_Potential_ev -3.6475

PM7_Electronigativity_ev 3.6475

PM7_Back_Donation_Energy_ev -1.531875

PM7_Electrophilicity_ev 1.0856186250509996

OPENEYE_Name (2~{S},4~{R},6~{R},8~{S})-2,4,8-trimethyl-1,7-dioxaspiro[5.5]undecane

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

Canonical_SMILES C[C@@H]1C[C@H](C)O[C@@]2(C1)CCC[C@@H](O2)C

InChI 1/C12H22O2/c1-9-7-11(3)14-12(8-9)6-4-5-10(2)13-12/h9-11H,4-8H2,1-3H3

InChI_3D 1S/C12H22O2/c1-9-7-11(3)14-12(8-9)6-4-5-10(2)13-12/h9-11H,4-8H2,1-3H3/t9-,10+,11+,12-/m1/s1

AuxInfo 1/0/N:10,11,12,1,2,3,4,5,6,7,8,9,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s2;s4;s3s5;s6;s7;s8;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.4999,.8724,0;;-1.5075,.8776,0;-4.0306,.006,0;-2.5125,.8816,0;-3.5227,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;-3.2177,2.6048,0;-.8184,-2.5894,0;-3.216,-2.5869,0;-1.5075,-.864,0;-2.5125,-.864,0;-.5845,1.3652,0;-.0294,1.0416,0;.3843,.3198,0;.3814,-.3233,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-4.4128,-.3164,0;-4.4137,.3273,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.9923,1.0532,0;-.0385,-1.0405,0;-3.992,-1.0365,0;-3.71,2.692,0;-2.7253,2.5176,0;-3.1305,3.0972,0;-1.3105,-2.5005,0;-.3264,-2.6782,0;-.9073,-3.0814,0;-3.7083,-2.6745,0;-2.7238,-2.4993,0;-3.1284,-3.0792,0;

Duplicates ChEBI179193

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179193.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	GQFXONDLLBLIDP-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	4
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	3.74
logP	3.1067
PSA	18.46
MR	57.778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.42459
PM7_Total_Energy_ev	-2362.88819
PM7_Electronic_Energy_ev	-16565.29307
PM7_Dipole_Debye	0.06559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	2.48
PM7_COSMO_Area_square_ang	241.58
PM7_COSMO_Volue_cubic_ang	270.21
PM7_Electron_Affinity_ev	-2.48
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	12.255
PM7_Global_Hardness_ev	6.1275
PM7_Global_Softness_ev	0.1631986944104447
PM7_Chemical_Potential_ev	-3.6475
PM7_Electronigativity_ev	3.6475
PM7_Back_Donation_Energy_ev	-1.531875
PM7_Electrophilicity_ev	1.0856186250509996
OPENEYE_Name	(2~{S},4~{R},6~{R},8~{S})-2,4,8-trimethyl-1,7-dioxaspiro[5.5]undecane
SMILES	C1CC(OC2(C1)CC(CC(O2)C)C)C
Canonical_SMILES	C[C@@H]1C[C@H](C)O[C@@]2(C1)CCC[C@@H](O2)C
InChI	1/C12H22O2/c1-9-7-11(3)14-12(8-9)6-4-5-10(2)13-12/h9-11H,4-8H2,1-3H3
InChI_3D	1S/C12H22O2/c1-9-7-11(3)14-12(8-9)6-4-5-10(2)13-12/h9-11H,4-8H2,1-3H3/t9-,10+,11+,12-/m1/s1
AuxInfo	1/0/N:10,11,12,1,2,3,4,5,6,7,8,9,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s2;s4;s3s5;s6;s7;s8;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.4999,.8724,0;;-1.5075,.8776,0;-4.0306,.006,0;-2.5125,.8816,0;-3.5227,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;-3.2177,2.6048,0;-.8184,-2.5894,0;-3.216,-2.5869,0;-1.5075,-.864,0;-2.5125,-.864,0;-.5845,1.3652,0;-.0294,1.0416,0;.3843,.3198,0;.3814,-.3233,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-4.4128,-.3164,0;-4.4137,.3273,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.9923,1.0532,0;-.0385,-1.0405,0;-3.992,-1.0365,0;-3.71,2.692,0;-2.7253,2.5176,0;-3.1305,3.0972,0;-1.3105,-2.5005,0;-.3264,-2.6782,0;-.9073,-3.0814,0;-3.7083,-2.6745,0;-2.7238,-2.4993,0;-3.1284,-3.0792,0;
Duplicates	ChEBI179193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179193.sdf