CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8692 (3905)

Formula C₂₂H₂₈O₆

MW 388.46

InChIKey IOSXSVZRTUWBHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

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 1.52

logP 2.819

PSA 78.9

MR 101.799

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.964

PM7_Total_Energy_ev -4851.03816

PM7_Electronic_Energy_ev -44764.80279

PM7_Dipole_Debye 6.28174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 359.32

PM7_COSMO_Volue_cubic_ang 461.6

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 2.5484601514301737

OPENEYE_Name (1~{S},2~{S},6~{S},7~{S},9~{R},13~{R},17~{S})-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-diene-3,11,16-trione

SMILES C1=C(C(=O)C2(C3C(=O)C(=C(C4C3(C(CC2C1C)OC(=O)C4)C)C)OC)C)OC

Canonical_SMILES COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC

InChI 1/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3

InChI_3D 1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1

AuxInfo 1/0/N:18,17,20,19,21,22,1,9,8,10,4,13,11,2,14,7,6,3,12,5,16,15,25,24,23,27,28,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;s7;;s1;s4s8;s6;s9s10;s9;s5s12s13;s11s12s14;s4;s10;s15;s16;;;d5;d6;d7;s7s14;s2s21;s3s22;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;.0014,1.0126,0;3.473,3.0368,0;4.3484,2.5419,0;.8727,1.5179,0;2.604,2.5267,0;5.2552,.0208,0;5.2458,1.0402,0;2.6248,-.4979,0;.8749,-.5054,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;3.4985,.0102,0;1.7483,1.0172,0;3.4933,1.0293,0;5.2106,3.0485,0;.2332,-1.2724,0;1.7442,2.0172,0;3.4842,2.0293,0;-.865,2.5124,0;2.5948,4.5297,0;.8697,2.5179,0;1.7328,3.0176,0;6.1249,-.4729,0;4.3788,-.4915,0;-.8648,1.5124,0;3.4649,4.0368,0;-.4332,-.2496,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;1.1975,-.8874,0;4.3607,1.0371,0;2.6212,1.024,0;1.3156,.2538,0;3.0645,.2584,0;4.9573,3.4796,0;5.4639,2.6174,0;5.6417,3.3018,0;.6167,-1.5932,0;-.0876,-1.6558,0;-.1503,-.9515,0;1.2442,2.0151,0;1.7421,2.5172,0;2.2442,2.0192,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;

Duplicates ChEBI8692

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8692.sdf

Formula	C₂₂H₂₈O₆
MW	388.46
InChIKey	IOSXSVZRTUWBHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
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	1.52
logP	2.819
PSA	78.9
MR	101.799
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.964
PM7_Total_Energy_ev	-4851.03816
PM7_Electronic_Energy_ev	-44764.80279
PM7_Dipole_Debye	6.28174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	359.32
PM7_COSMO_Volue_cubic_ang	461.6
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	2.5484601514301737
OPENEYE_Name	(1~{S},2~{S},6~{S},7~{S},9~{R},13~{R},17~{S})-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-diene-3,11,16-trione
SMILES	C1=C(C(=O)C2(C3C(=O)C(=C(C4C3(C(CC2C1C)OC(=O)C4)C)C)OC)C)OC
Canonical_SMILES	COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC
InChI	1/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3
InChI_3D	1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
AuxInfo	1/0/N:18,17,20,19,21,22,1,9,8,10,4,13,11,2,14,7,6,3,12,5,16,15,25,24,23,27,28,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;s7;;s1;s4s8;s6;s9s10;s9;s5s12s13;s11s12s14;s4;s10;s15;s16;;;d5;d6;d7;s7s14;s2s21;s3s22;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;.0014,1.0126,0;3.473,3.0368,0;4.3484,2.5419,0;.8727,1.5179,0;2.604,2.5267,0;5.2552,.0208,0;5.2458,1.0402,0;2.6248,-.4979,0;.8749,-.5054,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;3.4985,.0102,0;1.7483,1.0172,0;3.4933,1.0293,0;5.2106,3.0485,0;.2332,-1.2724,0;1.7442,2.0172,0;3.4842,2.0293,0;-.865,2.5124,0;2.5948,4.5297,0;.8697,2.5179,0;1.7328,3.0176,0;6.1249,-.4729,0;4.3788,-.4915,0;-.8648,1.5124,0;3.4649,4.0368,0;-.4332,-.2496,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;1.1975,-.8874,0;4.3607,1.0371,0;2.6212,1.024,0;1.3156,.2538,0;3.0645,.2584,0;4.9573,3.4796,0;5.4639,2.6174,0;5.6417,3.3018,0;.6167,-1.5932,0;-.0876,-1.6558,0;-.1503,-.9515,0;1.2442,2.0151,0;1.7421,2.5172,0;2.2442,2.0192,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;
Duplicates	ChEBI8692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8692.sdf