CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179781_s0 (95727)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey ZOJCTKZSRSUPTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 5.41

logP 4.2786

PSA 18.46

MR 69.468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.39985

PM7_Total_Energy_ev -2689.42636

PM7_Electronic_Energy_ev -17716.46591

PM7_Dipole_Debye 1.20748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev 1.918

PM7_COSMO_Area_square_ang 320.49

PM7_COSMO_Volue_cubic_ang 328.03

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})-2-decyl-4-methyl-1,3-dioxolane

SMILES C1C(OC(O1)CCCCCCCCCC)C

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

InChI 1/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3

InChI_3D 1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1

AuxInfo 1/0/N:5,4,7,9,11,13,14,12,10,8,6,1,2,3,15,16/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;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;s14;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;6.6975,10.2563,0;2.1896,2.4666,0;6.1966,9.3907,0;2.6905,3.3321,0;5.6957,8.5252,0;3.1914,4.1976,0;5.1949,7.6597,0;3.6922,5.0631,0;4.694,6.7942,0;4.1931,5.9286,0;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;7.1302,10.0058,0;6.2647,10.5067,0;6.9479,10.689,0;1.7569,2.717,0;2.6224,2.2161,0;5.7638,9.6412,0;6.6294,9.1403,0;2.2577,3.5825,0;3.1233,3.0816,0;5.263,8.7756,0;6.1285,8.2748,0;2.7586,4.448,0;3.6241,3.9472,0;5.6276,7.4093,0;4.7621,7.9101,0;3.2595,5.3136,0;4.125,4.8127,0;5.1267,6.5437,0;4.2612,7.0446,0;3.7604,6.1791,0;4.6259,5.6782,0;

Duplicates ChEBI179781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179781_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179781_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179781_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	ZOJCTKZSRSUPTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	5.41
logP	4.2786
PSA	18.46
MR	69.468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.39985
PM7_Total_Energy_ev	-2689.42636
PM7_Electronic_Energy_ev	-17716.46591
PM7_Dipole_Debye	1.20748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	1.918
PM7_COSMO_Area_square_ang	320.49
PM7_COSMO_Volue_cubic_ang	328.03
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})-2-decyl-4-methyl-1,3-dioxolane
SMILES	C1C(OC(O1)CCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCC[C@@H]1OC[C@H](O1)C
InChI	1/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3
InChI_3D	1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1
AuxInfo	1/0/N:5,4,7,9,11,13,14,12,10,8,6,1,2,3,15,16/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;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;s14;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;6.6975,10.2563,0;2.1896,2.4666,0;6.1966,9.3907,0;2.6905,3.3321,0;5.6957,8.5252,0;3.1914,4.1976,0;5.1949,7.6597,0;3.6922,5.0631,0;4.694,6.7942,0;4.1931,5.9286,0;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;7.1302,10.0058,0;6.2647,10.5067,0;6.9479,10.689,0;1.7569,2.717,0;2.6224,2.2161,0;5.7638,9.6412,0;6.6294,9.1403,0;2.2577,3.5825,0;3.1233,3.0816,0;5.263,8.7756,0;6.1285,8.2748,0;2.7586,4.448,0;3.6241,3.9472,0;5.6276,7.4093,0;4.7621,7.9101,0;3.2595,5.3136,0;4.125,4.8127,0;5.1267,6.5437,0;4.2612,7.0446,0;3.7604,6.1791,0;4.6259,5.6782,0;
Duplicates	ChEBI179781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179781_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179781_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179781_s0.sdf