CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35029 (11434)

Formula C₁₈H₂₆O₆

MW 338.4

InChIKey OKKRPWIIYQTPQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 49

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 2.91

logP 2.7407

PSA 78.9

MR 90.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.72731

PM7_Total_Energy_ev -4333.3271

PM7_Electronic_Energy_ev -33968.47554

PM7_Dipole_Debye 2.35936

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 376.21

PM7_COSMO_Volue_cubic_ang 444.66

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 10.357

PM7_Global_Hardness_ev 5.1785

PM7_Global_Softness_ev 0.19310611180843873

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.294625

PM7_Electrophilicity_ev 2.746569687168099

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

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

Canonical_SMILES CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C

InChI 1/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3

InChI_3D 1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3

AuxInfo 1/0/N:13,1,10,2,11,3,12,14,15,16,17,4,5,6,7,8,9,18,19,20,21,22,23,24/E:(2,4,6)(3,5,7)(9,10,11)(12,13,14)(15,16,17)(19,20,21)(22,23,24)/rA:50nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;s4;s5;s6;;s13;;;;s14s15s16s17;d7;d8;d9;s7s15;s8s16;s9s17;s1;s1;s2;s2;s3;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;7,5.1962,0;6.0981,-.9019,0;1,0,0;6,5.1962,0;6.0981,.0981,0;1.5,.866,0;5.5,4.3301,0;5.2321,.5981,0;1.5,-.866,0;5.5,6.0622,0;6.9641,.5981,0;1.7679,3.5981,0;2.634,3.0981,0;3,1.7321,0;4,3.4641,0;4.366,2.0981,0;3.5,2.5981,0;1,1.7321,0;6,3.4641,0;4.366,.0981,0;2.5,.866,0;4.5,4.3301,0;5.2321,1.5981,0;-.25,-.433,0;-.25,.433,0;7.25,5.6292,0;7.25,4.7631,0;5.6651,-1.1519,0;6.5311,-1.1519,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;5.067,5.8122,0;5.933,6.3122,0;5.25,6.4952,0;6.7141,1.0311,0;7.2141,.1651,0;7.3971,.8481,0;2.0179,4.0311,0;1.5179,3.1651,0;1.3349,3.8481,0;2.384,2.6651,0;2.884,3.5311,0;2.567,1.9821,0;3.433,1.4821,0;4.433,3.2141,0;3.567,3.7141,0;4.116,1.6651,0;4.616,2.5311,0;

Duplicates ChEBI35029

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35029.sdf

Formula	C₁₈H₂₆O₆
MW	338.4
InChIKey	OKKRPWIIYQTPQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	49
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	2.91
logP	2.7407
PSA	78.9
MR	90.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.72731
PM7_Total_Energy_ev	-4333.3271
PM7_Electronic_Energy_ev	-33968.47554
PM7_Dipole_Debye	2.35936
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	376.21
PM7_COSMO_Volue_cubic_ang	444.66
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	10.357
PM7_Global_Hardness_ev	5.1785
PM7_Global_Softness_ev	0.19310611180843873
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.294625
PM7_Electrophilicity_ev	2.746569687168099
OPENEYE_Name	2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate
SMILES	C=C(C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C)C
Canonical_SMILES	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChI	1/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3
InChI_3D	1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3
AuxInfo	1/0/N:13,1,10,2,11,3,12,14,15,16,17,4,5,6,7,8,9,18,19,20,21,22,23,24/E:(2,4,6)(3,5,7)(9,10,11)(12,13,14)(15,16,17)(19,20,21)(22,23,24)/rA:50nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;s4;s5;s6;;s13;;;;s14s15s16s17;d7;d8;d9;s7s15;s8s16;s9s17;s1;s1;s2;s2;s3;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;7,5.1962,0;6.0981,-.9019,0;1,0,0;6,5.1962,0;6.0981,.0981,0;1.5,.866,0;5.5,4.3301,0;5.2321,.5981,0;1.5,-.866,0;5.5,6.0622,0;6.9641,.5981,0;1.7679,3.5981,0;2.634,3.0981,0;3,1.7321,0;4,3.4641,0;4.366,2.0981,0;3.5,2.5981,0;1,1.7321,0;6,3.4641,0;4.366,.0981,0;2.5,.866,0;4.5,4.3301,0;5.2321,1.5981,0;-.25,-.433,0;-.25,.433,0;7.25,5.6292,0;7.25,4.7631,0;5.6651,-1.1519,0;6.5311,-1.1519,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;5.067,5.8122,0;5.933,6.3122,0;5.25,6.4952,0;6.7141,1.0311,0;7.2141,.1651,0;7.3971,.8481,0;2.0179,4.0311,0;1.5179,3.1651,0;1.3349,3.8481,0;2.384,2.6651,0;2.884,3.5311,0;2.567,1.9821,0;3.433,1.4821,0;4.433,3.2141,0;3.567,3.7141,0;4.116,1.6651,0;4.616,2.5311,0;
Duplicates	ChEBI35029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35029.sdf