CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180102_s0 (96032)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey SJLDHKPBFAHHSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 9

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 4.92

logP 3.8885

PSA 18.46

MR 64.661

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.40941

PM7_Total_Energy_ev -2539.46587

PM7_Electronic_Energy_ev -16305.98277

PM7_Dipole_Debye 1.20136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev 1.918

PM7_COSMO_Area_square_ang 300.33

PM7_COSMO_Volue_cubic_ang 306.13

PM7_Electron_Affinity_ev -1.918

PM7_Ionization_Energy_ev 9.958

PM7_Energy_Gap_ev 11.876

PM7_Global_Hardness_ev 5.938

PM7_Global_Softness_ev 0.16840687100033683

PM7_Chemical_Potential_ev -4.02

PM7_Electronigativity_ev 4.02

PM7_Back_Donation_Energy_ev -1.4845

PM7_Electrophilicity_ev 1.3607611990569215

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

SMILES C1C(OC(O1)CCCCCCCCC)C

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

InChI 1/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3

InChI_3D 1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1

AuxInfo 1/0/N:5,4,7,9,11,13,12,10,8,6,1,2,3,14,15/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9;s10;s11s12;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;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;6.1856,7.3752,0;1.814,1.8174,0;5.3201,7.8761,0;2.3148,2.6829,0;4.8192,7.0105,0;2.8157,3.5485,0;4.3183,6.145,0;3.3166,4.414,0;3.8175,5.2795,0;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;6.436,7.808,0;5.9352,6.9424,0;6.6184,7.1248,0;1.3812,2.0679,0;2.2467,1.567,0;5.5705,8.3088,0;4.8873,8.1265,0;1.8821,2.9334,0;2.7476,2.4325,0;5.252,6.7601,0;4.3864,7.261,0;2.383,3.7989,0;3.2485,3.298,0;4.7511,5.8946,0;3.8856,6.3955,0;2.8838,4.6644,0;3.7494,4.1635,0;4.2502,5.0291,0;3.3847,5.5299,0;

Duplicates ChEBI180102_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180102_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180102_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180102_s0.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	SJLDHKPBFAHHSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	9
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	4.92
logP	3.8885
PSA	18.46
MR	64.661
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.40941
PM7_Total_Energy_ev	-2539.46587
PM7_Electronic_Energy_ev	-16305.98277
PM7_Dipole_Debye	1.20136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	1.918
PM7_COSMO_Area_square_ang	300.33
PM7_COSMO_Volue_cubic_ang	306.13
PM7_Electron_Affinity_ev	-1.918
PM7_Ionization_Energy_ev	9.958
PM7_Energy_Gap_ev	11.876
PM7_Global_Hardness_ev	5.938
PM7_Global_Softness_ev	0.16840687100033683
PM7_Chemical_Potential_ev	-4.02
PM7_Electronigativity_ev	4.02
PM7_Back_Donation_Energy_ev	-1.4845
PM7_Electrophilicity_ev	1.3607611990569215
OPENEYE_Name	(2~{R},4~{R})-4-methyl-2-nonyl-1,3-dioxolane
SMILES	C1C(OC(O1)CCCCCCCCC)C
Canonical_SMILES	CCCCCCCCC[C@@H]1OC[C@H](O1)C
InChI	1/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3
InChI_3D	1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
AuxInfo	1/0/N:5,4,7,9,11,13,12,10,8,6,1,2,3,14,15/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9;s10;s11s12;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;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;6.1856,7.3752,0;1.814,1.8174,0;5.3201,7.8761,0;2.3148,2.6829,0;4.8192,7.0105,0;2.8157,3.5485,0;4.3183,6.145,0;3.3166,4.414,0;3.8175,5.2795,0;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;6.436,7.808,0;5.9352,6.9424,0;6.6184,7.1248,0;1.3812,2.0679,0;2.2467,1.567,0;5.5705,8.3088,0;4.8873,8.1265,0;1.8821,2.9334,0;2.7476,2.4325,0;5.252,6.7601,0;4.3864,7.261,0;2.383,3.7989,0;3.2485,3.298,0;4.7511,5.8946,0;3.8856,6.3955,0;2.8838,4.6644,0;3.7494,4.1635,0;4.2502,5.0291,0;3.3847,5.5299,0;
Duplicates	ChEBI180102_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180102_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180102_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180102_s0.sdf