CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181681_s0_t1 (97139)

Formula C₂₀H₂₈O₈

MW 396.44

InChIKey ZJDFNIHQCHHZGU-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 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.798

PSA 141.36

MR 95.6482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.52537

PM7_Total_Energy_ev -5197.35618

PM7_Electronic_Energy_ev -48089.22328

PM7_Dipole_Debye 4.62817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 338.53

PM7_COSMO_Volue_cubic_ang 449.13

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 2.8893932018014152

OPENEYE_Name (1~{R},2~{R},6~{S},7~{R},9~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-12,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane-3,4,11-trione

SMILES C1C(C2CC3C4(C(C2(C(=O)C1=O)C)C(C(C(C4(C(C(=O)O3)O)O)C)O)O)C)C

Canonical_SMILES O[C@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@H](C[C@H]4[C@@]2([C@]([C@@H]1C)(O)[C@H](O)C(=O)O4)C)[C@@H](C)CC(=O)C3=O

InChI 1/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h7-9,11-14,16,22-23,25,27H,5-6H2,1-4H3

InChI_3D 1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h7-9,11-14,16,22-23,25,27H,5-6H2,1-4H3/t7-,8+,9+,11-,12+,13+,14-,16+,18+,19-,20+/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,5,2,10,6,3,11,13,12,9,7,8,4,14,15,16,21,27,26,24,25,22,28,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2s5;s3;s4;;;s5;s9;s10s12;s6s7s9;s9s11;s8s10s15;s2;s10;s14;s15;d3;d4;s4s11;d7;s8;s12;s13;s16;s1;s1;s2;s5;s5;s6;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;s27;s28;/rC:;.8749,-.5054,0;.0014,1.0126,0;5.2552,.0208,0;2.6248,-.4979,0;1.7493,.005,0;.8727,1.5179,0;5.2458,1.0402,0;2.6179,1.524,0;4.3484,2.5419,0;3.4985,.0102,0;2.604,2.5267,0;3.473,3.0368,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;1.5201,-1.2695,0;4.9336,4.1912,0;.8836,.515,0;2.6309,.5231,0;-.8648,1.5124,0;6.1249,-.4729,0;4.3788,-.4915,0;.8697,2.5179,0;5.8229,2.6923,0;1.6213,2.3416,0;2.3377,4.3685,0;3.4849,2.0304,0;-.1713,-.4697,0;-.4923,.0873,0;.5541,-.8889,0;2.9473,-.88,0;2.3044,-.8817,0;1.3175,-.2471,0;5.7391,.9589,0;2.1827,1.7701,0;4.8414,2.4586,0;3.9302,.2625,0;2.4286,2.9949,0;3.7911,3.4225,0;1.9021,-.9469,0;1.138,-1.592,0;1.8426,-1.6515,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;1.1347,.0826,0;.6325,.9473,0;.4512,.2639,0;2.884,.0919,0;2.3778,.9543,0;2.1997,.27,0;6.3141,2.7855,0;1.2954,2.7209,0;2.505,4.8397,0;3.481,2.5304,0;

Duplicates ChEBI181681_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t1.sdf

Formula	C₂₀H₂₈O₈
MW	396.44
InChIKey	ZJDFNIHQCHHZGU-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	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.798
PSA	141.36
MR	95.6482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.52537
PM7_Total_Energy_ev	-5197.35618
PM7_Electronic_Energy_ev	-48089.22328
PM7_Dipole_Debye	4.62817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	338.53
PM7_COSMO_Volue_cubic_ang	449.13
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	2.8893932018014152
OPENEYE_Name	(1~{R},2~{R},6~{S},7~{R},9~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-12,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane-3,4,11-trione
SMILES	C1C(C2CC3C4(C(C2(C(=O)C1=O)C)C(C(C(C4(C(C(=O)O3)O)O)C)O)O)C)C
Canonical_SMILES	O[C@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@H](C[C@H]4[C@@]2([C@]([C@@H]1C)(O)[C@H](O)C(=O)O4)C)[C@@H](C)CC(=O)C3=O
InChI	1/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h7-9,11-14,16,22-23,25,27H,5-6H2,1-4H3
InChI_3D	1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h7-9,11-14,16,22-23,25,27H,5-6H2,1-4H3/t7-,8+,9+,11-,12+,13+,14-,16+,18+,19-,20+/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,5,2,10,6,3,11,13,12,9,7,8,4,14,15,16,21,27,26,24,25,22,28,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2s5;s3;s4;;;s5;s9;s10s12;s6s7s9;s9s11;s8s10s15;s2;s10;s14;s15;d3;d4;s4s11;d7;s8;s12;s13;s16;s1;s1;s2;s5;s5;s6;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;s27;s28;/rC:;.8749,-.5054,0;.0014,1.0126,0;5.2552,.0208,0;2.6248,-.4979,0;1.7493,.005,0;.8727,1.5179,0;5.2458,1.0402,0;2.6179,1.524,0;4.3484,2.5419,0;3.4985,.0102,0;2.604,2.5267,0;3.473,3.0368,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;1.5201,-1.2695,0;4.9336,4.1912,0;.8836,.515,0;2.6309,.5231,0;-.8648,1.5124,0;6.1249,-.4729,0;4.3788,-.4915,0;.8697,2.5179,0;5.8229,2.6923,0;1.6213,2.3416,0;2.3377,4.3685,0;3.4849,2.0304,0;-.1713,-.4697,0;-.4923,.0873,0;.5541,-.8889,0;2.9473,-.88,0;2.3044,-.8817,0;1.3175,-.2471,0;5.7391,.9589,0;2.1827,1.7701,0;4.8414,2.4586,0;3.9302,.2625,0;2.4286,2.9949,0;3.7911,3.4225,0;1.9021,-.9469,0;1.138,-1.592,0;1.8426,-1.6515,0;4.4623,4.3584,0;5.4048,4.024,0;5.1007,4.6624,0;1.1347,.0826,0;.6325,.9473,0;.4512,.2639,0;2.884,.0919,0;2.3778,.9543,0;2.1997,.27,0;6.3141,2.7855,0;1.2954,2.7209,0;2.505,4.8397,0;3.481,2.5304,0;
Duplicates	ChEBI181681_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t1.sdf