CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179195_s0 (95232)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey ICQGEBLJYVWKBA-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 1

Unbranched_Chain 2

Chiral_Centers 3

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 3.98

logP 3.2508

PSA 18.46

MR 57.778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.56693

PM7_Total_Energy_ev -2362.63026

PM7_Electronic_Energy_ev -16539.18914

PM7_Dipole_Debye 1.92282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 2.213

PM7_COSMO_Area_square_ang 239.57

PM7_COSMO_Volue_cubic_ang 268.59

PM7_Electron_Affinity_ev -2.213

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 11.701

PM7_Global_Hardness_ev 5.8505

PM7_Global_Softness_ev 0.1709255619177848

PM7_Chemical_Potential_ev -3.6375

PM7_Electronigativity_ev 3.6375

PM7_Back_Donation_Energy_ev -1.462625

PM7_Electrophilicity_ev 1.13079277412187

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

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

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

InChI 1/C12H22O2/c1-3-11-7-5-9-12(14-11)8-4-6-10(2)13-12/h10-11H,3-9H2,1-2H3

InChI_3D 1S/C12H22O2/c1-3-11-7-5-9-12(14-11)8-4-6-10(2)13-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+/m0/s1

AuxInfo 1/0/N:11,10,12,1,2,3,4,5,6,7,8,9,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s7;;s8s11;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;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;-.8184,-2.5894,0;-3.1722,-2.8331,0;-3.3475,-1.8485,0;-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;-3.992,-1.0365,0;-1.3105,-2.5005,0;-.3264,-2.6782,0;-.9073,-3.0814,0;-2.68,-2.7454,0;-3.6645,-2.9207,0;-3.0846,-3.3253,0;-2.8552,-1.7609,0;-3.8397,-1.9361,0;

Duplicates ChEBI179195_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179195_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179195_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179195_s0.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	ICQGEBLJYVWKBA-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	1
Unbranched_Chain	2
Chiral_Centers	3
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	3.98
logP	3.2508
PSA	18.46
MR	57.778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.56693
PM7_Total_Energy_ev	-2362.63026
PM7_Electronic_Energy_ev	-16539.18914
PM7_Dipole_Debye	1.92282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	2.213
PM7_COSMO_Area_square_ang	239.57
PM7_COSMO_Volue_cubic_ang	268.59
PM7_Electron_Affinity_ev	-2.213
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	11.701
PM7_Global_Hardness_ev	5.8505
PM7_Global_Softness_ev	0.1709255619177848
PM7_Chemical_Potential_ev	-3.6375
PM7_Electronigativity_ev	3.6375
PM7_Back_Donation_Energy_ev	-1.462625
PM7_Electrophilicity_ev	1.13079277412187
OPENEYE_Name	(2~{R},6~{R},8~{S})-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecane
SMILES	C1CC(OC2(C1)CCCC(O2)CC)C
Canonical_SMILES	CC[C@@H]1CCC[C@]2(O1)CCC[C@@H](O2)C
InChI	1/C12H22O2/c1-3-11-7-5-9-12(14-11)8-4-6-10(2)13-12/h10-11H,3-9H2,1-2H3
InChI_3D	1S/C12H22O2/c1-3-11-7-5-9-12(14-11)8-4-6-10(2)13-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+/m0/s1
AuxInfo	1/0/N:11,10,12,1,2,3,4,5,6,7,8,9,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s7;;s8s11;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;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;-.8184,-2.5894,0;-3.1722,-2.8331,0;-3.3475,-1.8485,0;-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;-3.992,-1.0365,0;-1.3105,-2.5005,0;-.3264,-2.6782,0;-.9073,-3.0814,0;-2.68,-2.7454,0;-3.6645,-2.9207,0;-3.0846,-3.3253,0;-2.8552,-1.7609,0;-3.8397,-1.9361,0;
Duplicates	ChEBI179195_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179195_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179195_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179195_s0.sdf