CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179196_s0 (95233)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey YXQHYQQMZIVOTI-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 2

Unbranched_Chain 3

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 3.94

logP 3.2524

PSA 18.46

MR 57.778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.13733

PM7_Total_Energy_ev -2362.58298

PM7_Electronic_Energy_ev -16466.0534

PM7_Dipole_Debye 0.22972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev 2.41

PM7_COSMO_Area_square_ang 239.19

PM7_COSMO_Volue_cubic_ang 265.01

PM7_Electron_Affinity_ev -2.41

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 12.213

PM7_Global_Hardness_ev 6.1065

PM7_Global_Softness_ev 0.1637599279456317

PM7_Chemical_Potential_ev -3.6965

PM7_Electronigativity_ev 3.6965

PM7_Back_Donation_Energy_ev -1.526625

PM7_Electrophilicity_ev 1.1188170187505118

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

SMILES C1CCOC2(C1)CCCC(O2)CCC

Canonical_SMILES CCC[C@@H]1CCC[C@]2(O1)CCCCO2

InChI 1/C12H22O2/c1-2-6-11-7-5-9-12(14-11)8-3-4-10-13-12/h11H,2-10H2,1H3

InChI_3D 1S/C12H22O2/c1-2-6-11-7-5-9-12(14-11)8-3-4-10-13-12/h11H,2-10H2,1H3/t11-,12-/m1/s1

AuxInfo 1/0/N:10,12,1,3,2,11,4,5,6,7,8,9,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;;s8;s10s11;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;/rC:-.4999,.8724,0;-3.5227,.8816,0;;-4.0306,.006,0;-1.5075,.8776,0;-2.5125,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;-2.8656,-4.556,0;-3.216,-2.5869,0;-3.0408,-3.5715,0;-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;-4.4128,-.3164,0;-4.4137,.3273,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0405,0;-.5963,-1.3592,0;-3.992,-1.0365,0;-2.3733,-4.4684,0;-3.3578,-4.6436,0;-2.778,-5.0482,0;-2.7238,-2.4993,0;-3.7083,-2.6745,0;-3.5331,-3.6591,0;-2.5486,-3.4838,0;

Duplicates ChEBI179196_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179196_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179196_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179196_s0.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	YXQHYQQMZIVOTI-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	2
Unbranched_Chain	3
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	3.94
logP	3.2524
PSA	18.46
MR	57.778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.13733
PM7_Total_Energy_ev	-2362.58298
PM7_Electronic_Energy_ev	-16466.0534
PM7_Dipole_Debye	0.22972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	2.41
PM7_COSMO_Area_square_ang	239.19
PM7_COSMO_Volue_cubic_ang	265.01
PM7_Electron_Affinity_ev	-2.41
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	12.213
PM7_Global_Hardness_ev	6.1065
PM7_Global_Softness_ev	0.1637599279456317
PM7_Chemical_Potential_ev	-3.6965
PM7_Electronigativity_ev	3.6965
PM7_Back_Donation_Energy_ev	-1.526625
PM7_Electrophilicity_ev	1.1188170187505118
OPENEYE_Name	(2~{R},6~{R})-2-propyl-1,7-dioxaspiro[5.5]undecane
SMILES	C1CCOC2(C1)CCCC(O2)CCC
Canonical_SMILES	CCC[C@@H]1CCC[C@]2(O1)CCCCO2
InChI	1/C12H22O2/c1-2-6-11-7-5-9-12(14-11)8-3-4-10-13-12/h11H,2-10H2,1H3
InChI_3D	1S/C12H22O2/c1-2-6-11-7-5-9-12(14-11)8-3-4-10-13-12/h11H,2-10H2,1H3/t11-,12-/m1/s1
AuxInfo	1/0/N:10,12,1,3,2,11,4,5,6,7,8,9,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;;s8;s10s11;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;/rC:-.4999,.8724,0;-3.5227,.8816,0;;-4.0306,.006,0;-1.5075,.8776,0;-2.5125,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;-2.8656,-4.556,0;-3.216,-2.5869,0;-3.0408,-3.5715,0;-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;-4.4128,-.3164,0;-4.4137,.3273,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0405,0;-.5963,-1.3592,0;-3.992,-1.0365,0;-2.3733,-4.4684,0;-3.3578,-4.6436,0;-2.778,-5.0482,0;-2.7238,-2.4993,0;-3.7083,-2.6745,0;-3.5331,-3.6591,0;-2.5486,-3.4838,0;
Duplicates	ChEBI179196_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179196_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179196_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179196_s0.sdf