CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34580_s0 (11083)

Formula C₂₉H₃₆O₈

MW 512.6

InChIKey AMFGWXWBFGVCKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 3.7305

PSA 111.52

MR 140.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.11275

PM7_Total_Energy_ev -6409.24545

PM7_Electronic_Energy_ev -57031.31479

PM7_Dipole_Debye 2.81878

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 562.4

PM7_COSMO_Volue_cubic_ang 646.17

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.776

PM7_Global_Hardness_ev 4.388

PM7_Global_Softness_ev 0.22789425706472197

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.097

PM7_Electrophilicity_ev 2.389156905195989

OPENEYE_Name [(2~{S})-2-hydroxy-3-[4-[1-[4-[(2~{S})-2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1-methyl-ethyl]phenoxy]propyl] 2-methylprop-2-enoate

SMILES c1cc(ccc1C(c2ccc(cc2)OCC(COC(=O)C(=C)C)O)(C)C)OCC(COC(=O)C(=C)C)O

Canonical_SMILES O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C

InChI 1/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3

InChI_3D 1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3/t23-,24-/m0/s1

AuxInfo 1/0/N:13,19,14,20,21,22,1,2,3,4,5,6,7,8,23,24,25,26,15,16,9,10,27,28,11,12,17,18,29,32,33,30,31,34,35,36,37/E:(1,3)(2,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(30,31)(32,33)(34,35)(36,37)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s15;s16;s15;s16;;;;;;;s23s25;s24s26;s9s10s21s22;d17;d18;s27;s28;s11s23;s12s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.2475,0;.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-4.2527,0;.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;5.1962,6.0104,0;-5.1962,-8.7604,0;5.1962,5.0104,0;-5.1962,-7.7604,0;4.3301,4.5104,0;-4.3301,-7.2604,0;6.0622,4.5104,0;-6.0622,-7.2604,0;-1,-1,0;1,-1,0;.866,3.5104,0;-.866,-6.2604,0;2.5981,4.5104,0;-2.5981,-7.2604,0;1.7321,4.0104,0;-1.732,-6.7604,0;0,-1,0;4.3301,3.5104,0;-4.3301,-6.2604,0;2.2321,3.1444,0;-2.232,-5.8944,0;0,3.0104,0;0,-5.7604,0;3.4641,5.0104,0;-3.4641,-7.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-2.9969,0;1.3002,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-4.5014,0;1.3012,-4.5014,0;5.6292,6.2604,0;4.7631,6.2604,0;-5.6292,-9.0104,0;-4.7631,-9.0104,0;5.8122,4.0774,0;6.3122,4.9434,0;6.4952,4.2604,0;-5.8122,-6.8274,0;-6.3122,-7.6934,0;-6.4952,-7.0104,0;-1,-.5,0;-1.5,-1,0;-1,-1.5,0;1,-1.5,0;1,-.5,0;1.5,-1,0;.616,3.9434,0;1.116,3.0774,0;-.616,-6.6934,0;-1.116,-5.8274,0;2.8481,4.0774,0;2.3481,4.9434,0;-2.8481,-6.8274,0;-2.3481,-7.6934,0;1.4821,4.4434,0;-1.482,-7.1934,0;1.9821,2.7114,0;-1.982,-5.4614,0;

Duplicates ChEBI34580_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34580_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34580_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34580_s0.sdf

Formula	C₂₉H₃₆O₈
MW	512.6
InChIKey	AMFGWXWBFGVCKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	3.7305
PSA	111.52
MR	140.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.11275
PM7_Total_Energy_ev	-6409.24545
PM7_Electronic_Energy_ev	-57031.31479
PM7_Dipole_Debye	2.81878
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	562.4
PM7_COSMO_Volue_cubic_ang	646.17
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.776
PM7_Global_Hardness_ev	4.388
PM7_Global_Softness_ev	0.22789425706472197
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.097
PM7_Electrophilicity_ev	2.389156905195989
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[4-[1-[4-[(2~{S})-2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1-methyl-ethyl]phenoxy]propyl] 2-methylprop-2-enoate
SMILES	c1cc(ccc1C(c2ccc(cc2)OCC(COC(=O)C(=C)C)O)(C)C)OCC(COC(=O)C(=C)C)O
Canonical_SMILES	O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C
InChI	1/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
InChI_3D	1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3/t23-,24-/m0/s1
AuxInfo	1/0/N:13,19,14,20,21,22,1,2,3,4,5,6,7,8,23,24,25,26,15,16,9,10,27,28,11,12,17,18,29,32,33,30,31,34,35,36,37/E:(1,3)(2,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(30,31)(32,33)(34,35)(36,37)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s15;s16;s15;s16;;;;;;;s23s25;s24s26;s9s10s21s22;d17;d18;s27;s28;s11s23;s12s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.2475,0;.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-4.2527,0;.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;5.1962,6.0104,0;-5.1962,-8.7604,0;5.1962,5.0104,0;-5.1962,-7.7604,0;4.3301,4.5104,0;-4.3301,-7.2604,0;6.0622,4.5104,0;-6.0622,-7.2604,0;-1,-1,0;1,-1,0;.866,3.5104,0;-.866,-6.2604,0;2.5981,4.5104,0;-2.5981,-7.2604,0;1.7321,4.0104,0;-1.732,-6.7604,0;0,-1,0;4.3301,3.5104,0;-4.3301,-6.2604,0;2.2321,3.1444,0;-2.232,-5.8944,0;0,3.0104,0;0,-5.7604,0;3.4641,5.0104,0;-3.4641,-7.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-2.9969,0;1.3002,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-4.5014,0;1.3012,-4.5014,0;5.6292,6.2604,0;4.7631,6.2604,0;-5.6292,-9.0104,0;-4.7631,-9.0104,0;5.8122,4.0774,0;6.3122,4.9434,0;6.4952,4.2604,0;-5.8122,-6.8274,0;-6.3122,-7.6934,0;-6.4952,-7.0104,0;-1,-.5,0;-1.5,-1,0;-1,-1.5,0;1,-1.5,0;1,-.5,0;1.5,-1,0;.616,3.9434,0;1.116,3.0774,0;-.616,-6.6934,0;-1.116,-5.8274,0;2.8481,4.0774,0;2.3481,4.9434,0;-2.8481,-6.8274,0;-2.3481,-7.6934,0;1.4821,4.4434,0;-1.482,-7.1934,0;1.9821,2.7114,0;-1.982,-5.4614,0;
Duplicates	ChEBI34580_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34580_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34580_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34580_s0.sdf