CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179753_s0 (95696)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey AGNUIQKIUPCFET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 8

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 4.43

logP 3.4984

PSA 18.46

MR 59.854

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.4035

PM7_Total_Energy_ev -2389.50466

PM7_Electronic_Energy_ev -14921.81687

PM7_Dipole_Debye 1.21

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 1.919

PM7_COSMO_Area_square_ang 280.76

PM7_COSMO_Volue_cubic_ang 284.84

PM7_Electron_Affinity_ev -1.919

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 11.876

PM7_Global_Hardness_ev 5.938

PM7_Global_Softness_ev 0.16840687100033683

PM7_Chemical_Potential_ev -4.019

PM7_Electronigativity_ev 4.019

PM7_Back_Donation_Energy_ev -1.4845

PM7_Electrophilicity_ev 1.3600842876389356

OPENEYE_Name (2~{R},4~{R})-4-methyl-2-octyl-1,3-dioxolane

SMILES C1C(OC(O1)CCCCCCCC)C

Canonical_SMILES CCCCCCCC[C@@H]1OC[C@H](O1)C

InChI 1/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3

InChI_3D 1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1

AuxInfo 1/0/N:5,4,7,9,11,12,10,8,6,1,2,3,13,14/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9;s10s11;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;5.3201,7.8761,0;1.814,1.8174,0;4.8192,7.0106,0;2.3148,2.6829,0;4.3183,6.145,0;2.8157,3.5485,0;3.8175,5.2795,0;3.3166,4.414,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;5.7528,7.6256,0;4.8873,8.1265,0;5.5705,8.3088,0;2.2467,1.567,0;1.3812,2.0679,0;4.3864,7.261,0;5.252,6.7601,0;2.7476,2.4325,0;1.8821,2.9334,0;3.8856,6.3955,0;4.7511,5.8946,0;3.2485,3.298,0;2.383,3.7989,0;3.3847,5.5299,0;4.2502,5.0291,0;3.7494,4.1635,0;2.8838,4.6644,0;

Duplicates ChEBI179753_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179753_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179753_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179753_s0.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	AGNUIQKIUPCFET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	8
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	4.43
logP	3.4984
PSA	18.46
MR	59.854
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.4035
PM7_Total_Energy_ev	-2389.50466
PM7_Electronic_Energy_ev	-14921.81687
PM7_Dipole_Debye	1.21
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	1.919
PM7_COSMO_Area_square_ang	280.76
PM7_COSMO_Volue_cubic_ang	284.84
PM7_Electron_Affinity_ev	-1.919
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	11.876
PM7_Global_Hardness_ev	5.938
PM7_Global_Softness_ev	0.16840687100033683
PM7_Chemical_Potential_ev	-4.019
PM7_Electronigativity_ev	4.019
PM7_Back_Donation_Energy_ev	-1.4845
PM7_Electrophilicity_ev	1.3600842876389356
OPENEYE_Name	(2~{R},4~{R})-4-methyl-2-octyl-1,3-dioxolane
SMILES	C1C(OC(O1)CCCCCCCC)C
Canonical_SMILES	CCCCCCCC[C@@H]1OC[C@H](O1)C
InChI	1/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3
InChI_3D	1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
AuxInfo	1/0/N:5,4,7,9,11,12,10,8,6,1,2,3,13,14/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9;s10s11;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;5.3201,7.8761,0;1.814,1.8174,0;4.8192,7.0106,0;2.3148,2.6829,0;4.3183,6.145,0;2.8157,3.5485,0;3.8175,5.2795,0;3.3166,4.414,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;5.7528,7.6256,0;4.8873,8.1265,0;5.5705,8.3088,0;2.2467,1.567,0;1.3812,2.0679,0;4.3864,7.261,0;5.252,6.7601,0;2.7476,2.4325,0;1.8821,2.9334,0;3.8856,6.3955,0;4.7511,5.8946,0;3.2485,3.298,0;2.383,3.7989,0;3.3847,5.5299,0;4.2502,5.0291,0;3.7494,4.1635,0;2.8838,4.6644,0;
Duplicates	ChEBI179753_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179753_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179753_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179753_s0.sdf