CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35028 (11433)

Formula C₁₅H₂₀O₆

MW 296.32

InChIKey DAKWPKUUDNSNPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 1.5704

PSA 78.9

MR 76.392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.15195

PM7_Total_Energy_ev -3882.9429

PM7_Electronic_Energy_ev -26934.97204

PM7_Dipole_Debye 1.84127

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.815

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 339.66

PM7_COSMO_Volue_cubic_ang 379.13

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 10.815

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -5.5575

PM7_Electronigativity_ev 5.5575

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 2.9373092011412267

OPENEYE_Name 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate

SMILES C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C

Canonical_SMILES C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC

InChI 1/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3

InChI_3D 1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3

AuxInfo 1/0/N:1,2,3,10,4,5,6,11,12,13,14,7,8,9,15,16,17,18,19,20,21/E:(1,2,3)(5,6,7)(9,10,11)(12,13,14)(16,17,18)(19,20,21)/rA:41nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;;s10;;;;s11s12s13s14;d7;d8;d9;s7s12;s8s13;s9s14;s1;s1;s2;s2;s3;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;2.634,6.0981,0;7,5.1962,0;1,0,0;2.634,5.0981,0;6,5.1962,0;1.5,.866,0;1.7679,4.5981,0;5.5,4.3301,0;5.2321,1.5981,0;4.366,2.0981,0;3,1.7321,0;2.634,3.0981,0;4,3.4641,0;3.5,2.5981,0;1,1.7321,0;.9019,5.0981,0;6,3.4641,0;2.5,.866,0;1.7679,3.5981,0;4.5,4.3301,0;-.25,-.433,0;-.25,.433,0;3.067,6.3481,0;2.201,6.3481,0;7.25,5.6292,0;7.25,4.7631,0;1.25,-.433,0;3.067,4.8481,0;5.75,5.6292,0;5.4821,2.0311,0;4.9821,1.1651,0;5.6651,1.3481,0;4.116,1.6651,0;4.616,2.5311,0;3.433,1.4821,0;2.567,1.9821,0;2.384,2.6651,0;2.884,3.5311,0;3.567,3.7141,0;4.433,3.2141,0;

Duplicates ChEBI35028

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35028.sdf

Formula	C₁₅H₂₀O₆
MW	296.32
InChIKey	DAKWPKUUDNSNPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	1.5704
PSA	78.9
MR	76.392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.15195
PM7_Total_Energy_ev	-3882.9429
PM7_Electronic_Energy_ev	-26934.97204
PM7_Dipole_Debye	1.84127
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.815
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	339.66
PM7_COSMO_Volue_cubic_ang	379.13
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	10.815
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-5.5575
PM7_Electronigativity_ev	5.5575
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	2.9373092011412267
OPENEYE_Name	2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate
SMILES	C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
Canonical_SMILES	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC
InChI	1/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3
InChI_3D	1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3
AuxInfo	1/0/N:1,2,3,10,4,5,6,11,12,13,14,7,8,9,15,16,17,18,19,20,21/E:(1,2,3)(5,6,7)(9,10,11)(12,13,14)(16,17,18)(19,20,21)/rA:41nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;;s10;;;;s11s12s13s14;d7;d8;d9;s7s12;s8s13;s9s14;s1;s1;s2;s2;s3;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;2.634,6.0981,0;7,5.1962,0;1,0,0;2.634,5.0981,0;6,5.1962,0;1.5,.866,0;1.7679,4.5981,0;5.5,4.3301,0;5.2321,1.5981,0;4.366,2.0981,0;3,1.7321,0;2.634,3.0981,0;4,3.4641,0;3.5,2.5981,0;1,1.7321,0;.9019,5.0981,0;6,3.4641,0;2.5,.866,0;1.7679,3.5981,0;4.5,4.3301,0;-.25,-.433,0;-.25,.433,0;3.067,6.3481,0;2.201,6.3481,0;7.25,5.6292,0;7.25,4.7631,0;1.25,-.433,0;3.067,4.8481,0;5.75,5.6292,0;5.4821,2.0311,0;4.9821,1.1651,0;5.6651,1.3481,0;4.116,1.6651,0;4.616,2.5311,0;3.433,1.4821,0;2.567,1.9821,0;2.384,2.6651,0;2.884,3.5311,0;3.567,3.7141,0;4.433,3.2141,0;
Duplicates	ChEBI35028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35028.sdf