CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179194_s0 (95231)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey IWEQWVHHNRXINS-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 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 -119.5385

PM7_Total_Energy_ev -2362.44045

PM7_Electronic_Energy_ev -16191.24179

PM7_Dipole_Debye 2.73126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 1.992

PM7_COSMO_Area_square_ang 246.3

PM7_COSMO_Volue_cubic_ang 269.99

PM7_Electron_Affinity_ev -1.992

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 11.501

PM7_Global_Hardness_ev 5.7505

PM7_Global_Softness_ev 0.17389792191983305

PM7_Chemical_Potential_ev -3.7585

PM7_Electronigativity_ev 3.7585

PM7_Back_Donation_Energy_ev -1.437625

PM7_Electrophilicity_ev 1.2282690418224502

OPENEYE_Name (2~{R},5~{R},9~{S})-2,9-diethyl-1,10-dioxaspiro[4.5]decane

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

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

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

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

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4s5;;;s6s9;s7s10;s6s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:.5073,.8746,0;;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;3.575,-.5016,0;2.0197,-.0049,0;.9892,-3.5765,0;4.1602,-3.1886,0;.8139,-2.5919,0;3.9474,-2.2115,0;1.5163,-.869,0;2.617,-.8182,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.038,-1.0415,0;4.072,-.4469,0;1.4814,-3.4888,0;.4969,-3.6641,0;1.0768,-4.0687,0;3.6716,-3.295,0;4.6487,-3.0822,0;4.2666,-3.6772,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.4589,-2.3179,0;4.4359,-2.1051,0;

Duplicates ChEBI179194_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179194_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179194_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179194_s0.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	IWEQWVHHNRXINS-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	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	-119.5385
PM7_Total_Energy_ev	-2362.44045
PM7_Electronic_Energy_ev	-16191.24179
PM7_Dipole_Debye	2.73126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	1.992
PM7_COSMO_Area_square_ang	246.3
PM7_COSMO_Volue_cubic_ang	269.99
PM7_Electron_Affinity_ev	-1.992
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	11.501
PM7_Global_Hardness_ev	5.7505
PM7_Global_Softness_ev	0.17389792191983305
PM7_Chemical_Potential_ev	-3.7585
PM7_Electronigativity_ev	3.7585
PM7_Back_Donation_Energy_ev	-1.437625
PM7_Electrophilicity_ev	1.2282690418224502
OPENEYE_Name	(2~{R},5~{R},9~{S})-2,9-diethyl-1,10-dioxaspiro[4.5]decane
SMILES	C1CC(OC2(C1)CCC(O2)CC)CC
Canonical_SMILES	CC[C@@H]1CC[C@@]2(O1)CCC[C@@H](O2)CC
InChI	1/C12H22O2/c1-3-10-6-5-8-12(13-10)9-7-11(4-2)14-12/h10-11H,3-9H2,1-2H3
InChI_3D	1S/C12H22O2/c1-3-10-6-5-8-12(13-10)9-7-11(4-2)14-12/h10-11H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4s5;;;s6s9;s7s10;s6s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:.5073,.8746,0;;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;3.575,-.5016,0;2.0197,-.0049,0;.9892,-3.5765,0;4.1602,-3.1886,0;.8139,-2.5919,0;3.9474,-2.2115,0;1.5163,-.869,0;2.617,-.8182,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.038,-1.0415,0;4.072,-.4469,0;1.4814,-3.4888,0;.4969,-3.6641,0;1.0768,-4.0687,0;3.6716,-3.295,0;4.6487,-3.0822,0;4.2666,-3.6772,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.4589,-2.3179,0;4.4359,-2.1051,0;
Duplicates	ChEBI179194_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179194_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179194_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179194_s0.sdf