CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181681_s0_t0 (97138)

Formula C₂₀H₂₈O₈

MW 396.44

InChIKey NWNMAVFXIRDAPM-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 5

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -1.0861

PSA 144.52

MR 96.136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.23066

PM7_Total_Energy_ev -5197.20721

PM7_Electronic_Energy_ev -48068.44478

PM7_Dipole_Debye 3.60293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.379

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 335.07

PM7_COSMO_Volue_cubic_ang 443.25

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 10.379

PM7_Energy_Gap_ev 9.66

PM7_Global_Hardness_ev 4.83

PM7_Global_Softness_ev 0.2070393374741201

PM7_Chemical_Potential_ev -5.549

PM7_Electronigativity_ev 5.549

PM7_Back_Donation_Energy_ev -1.2075

PM7_Electrophilicity_ev 3.1875156314699793

OPENEYE_Name (1~{S},2~{R},3~{R},7~{R},9~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-5-ene-4,11-dione

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

Canonical_SMILES CC1=CC(=O)[C@@H]([C@@]2([C@@H]1C[C@@H]1OC(=O)[C@H]([C@]3([C@@]1([C@H]2[C@H](O)[C@@H]([C@H]3C)O)C)O)O)C)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/h5,8-9,11-16,22-25,27H,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/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12-,13-,14+,15+,16-,18-,19+,20-/m1/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:d1;s1;;;s2s5;s3;s4;;;s5;s9;s10s12;s6s7s9;s9s11;s8s10s15;s2;s10;s14;s15;d3;d4;s4s11;s7;s8;s12;s13;s16;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;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;.8772,-1.5054,0;4.9336,4.1912,0;.8836,.515,0;2.6309,.5231,0;-.8648,1.5124,0;6.1249,-.4729,0;4.3788,-.4915,0;-.2558,2.8555,0;5.8229,2.6923,0;1.6213,2.3416,0;2.3377,4.3685,0;3.4849,2.0304,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;1.751,-.495,0;1.1928,1.902,0;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;1.3772,-1.5043,0;.3772,-1.5065,0;.8783,-2.0054,0;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;-.086,3.3258,0;6.3141,2.7855,0;1.2954,2.7209,0;2.505,4.8397,0;3.481,2.5304,0;

Duplicates ChEBI181681_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t0.sdf

Formula	C₂₀H₂₈O₈
MW	396.44
InChIKey	NWNMAVFXIRDAPM-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	5
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-1.0861
PSA	144.52
MR	96.136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.23066
PM7_Total_Energy_ev	-5197.20721
PM7_Electronic_Energy_ev	-48068.44478
PM7_Dipole_Debye	3.60293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.379
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	335.07
PM7_COSMO_Volue_cubic_ang	443.25
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	10.379
PM7_Energy_Gap_ev	9.66
PM7_Global_Hardness_ev	4.83
PM7_Global_Softness_ev	0.2070393374741201
PM7_Chemical_Potential_ev	-5.549
PM7_Electronigativity_ev	5.549
PM7_Back_Donation_Energy_ev	-1.2075
PM7_Electrophilicity_ev	3.1875156314699793
OPENEYE_Name	(1~{S},2~{R},3~{R},7~{R},9~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-5-ene-4,11-dione
SMILES	C1=C(C2CC3C4(C(C2(C(C1=O)O)C)C(C(C(C4(C(C(=O)O3)O)O)C)O)O)C)C
Canonical_SMILES	CC1=CC(=O)[C@@H]([C@@]2([C@@H]1C[C@@H]1OC(=O)[C@H]([C@]3([C@@]1([C@H]2[C@H](O)[C@@H]([C@H]3C)O)C)O)O)C)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/h5,8-9,11-16,22-25,27H,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/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12-,13-,14+,15+,16-,18-,19+,20-/m1/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:d1;s1;;;s2s5;s3;s4;;;s5;s9;s10s12;s6s7s9;s9s11;s8s10s15;s2;s10;s14;s15;d3;d4;s4s11;s7;s8;s12;s13;s16;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;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;.8772,-1.5054,0;4.9336,4.1912,0;.8836,.515,0;2.6309,.5231,0;-.8648,1.5124,0;6.1249,-.4729,0;4.3788,-.4915,0;-.2558,2.8555,0;5.8229,2.6923,0;1.6213,2.3416,0;2.3377,4.3685,0;3.4849,2.0304,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;1.751,-.495,0;1.1928,1.902,0;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;1.3772,-1.5043,0;.3772,-1.5065,0;.8783,-2.0054,0;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;-.086,3.3258,0;6.3141,2.7855,0;1.2954,2.7209,0;2.505,4.8397,0;3.481,2.5304,0;
Duplicates	ChEBI181681_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181681_s0_t0.sdf