CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182083_s0 (97360)

Formula C₂₀H₃₀O₈

MW 398.45

InChIKey KHGBORGCCDJDRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.89

logP -1.1502

PSA 147.68

MR 97.0978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.03005

PM7_Total_Energy_ev -5224.38817

PM7_Electronic_Energy_ev -49152.37686

PM7_Dipole_Debye 3.9067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 339.7

PM7_COSMO_Volue_cubic_ang 451.44

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 2.101905726759117

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

SMILES C12=C(CC(C(C1(C3C(C(C(C4(C3(C(C2)OC(=O)C4O)C)O)C)O)O)C)O)O)C

Canonical_SMILES O[C@H]1[C@@H](O)[C@H]2[C@]3(C)[C@@H](O)[C@@H](O)CC(=C3C[C@H]3[C@@]2([C@]([C@@H]1C)(O)[C@H](O)C(=O)O3)C)C

InChI 1/C20H30O8/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/h8,10-16,21-25,27H,5-6H2,1-4H3

InChI_3D 1S/C20H30O8/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/h8,10-16,21-25,27H,5-6H2,1-4H3/t8-,10+,11+,12-,13-,14+,15+,16-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,5,4,2,8,1,10,9,12,11,7,13,6,3,14,15,16,24,26,25,27,23,21,28,22/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;;;s4;s5;s7;s8s11;s10;s1s7s13;s7s9;s6s8s15;s2;s8;s14;s15;d3;s3s9;s6;s10;s11;s12;s13;s16;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;/rC:1.7493,.005,0;.8749,-.5054,0;5.2552,.0208,0;2.6248,-.4979,0;;5.2458,1.0402,0;2.6179,1.524,0;4.3484,2.5419,0;3.4985,.0102,0;.0014,1.0126,0;2.604,2.5267,0;3.473,3.0368,0;.8727,1.5179,0;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;6.1249,-.4729,0;4.3788,-.4915,0;5.8229,2.6923,0;-1.7221,.7092,0;1.6213,2.3416,0;2.3377,4.3685,0;-.2558,2.8555,0;3.4849,2.0304,0;2.9473,-.88,0;2.3044,-.8817,0;-.1713,-.4697,0;-.4923,.0873,0;5.7391,.9589,0;2.1827,1.7701,0;4.8414,2.4586,0;3.9302,.2625,0;-.17,1.4823,0;2.4286,2.9949,0;3.7911,3.4225,0;1.1928,1.902,0;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;6.3141,2.7855,0;-2.0434,1.0923,0;1.2954,2.7209,0;2.505,4.8397,0;-.086,3.3258,0;3.481,2.5304,0;

Duplicates ChEBI182083_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182083_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182083_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182083_s0.sdf

Formula	C₂₀H₃₀O₈
MW	398.45
InChIKey	KHGBORGCCDJDRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.89
logP	-1.1502
PSA	147.68
MR	97.0978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.03005
PM7_Total_Energy_ev	-5224.38817
PM7_Electronic_Energy_ev	-49152.37686
PM7_Dipole_Debye	3.9067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	339.7
PM7_COSMO_Volue_cubic_ang	451.44
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	2.101905726759117
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},9~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{R})-3,4,12,13,15,16-hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-6-en-11-one
SMILES	C12=C(CC(C(C1(C3C(C(C(C4(C3(C(C2)OC(=O)C4O)C)O)C)O)O)C)O)O)C
Canonical_SMILES	O[C@H]1[C@@H](O)[C@H]2[C@]3(C)[C@@H](O)[C@@H](O)CC(=C3C[C@H]3[C@@]2([C@]([C@@H]1C)(O)[C@H](O)C(=O)O3)C)C
InChI	1/C20H30O8/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/h8,10-16,21-25,27H,5-6H2,1-4H3
InChI_3D	1S/C20H30O8/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/h8,10-16,21-25,27H,5-6H2,1-4H3/t8-,10+,11+,12-,13-,14+,15+,16-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,5,4,2,8,1,10,9,12,11,7,13,6,3,14,15,16,24,26,25,27,23,21,28,22/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;;;s4;s5;s7;s8s11;s10;s1s7s13;s7s9;s6s8s15;s2;s8;s14;s15;d3;s3s9;s6;s10;s11;s12;s13;s16;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s27;s28;/rC:1.7493,.005,0;.8749,-.5054,0;5.2552,.0208,0;2.6248,-.4979,0;;5.2458,1.0402,0;2.6179,1.524,0;4.3484,2.5419,0;3.4985,.0102,0;.0014,1.0126,0;2.604,2.5267,0;3.473,3.0368,0;.8727,1.5179,0;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;6.1249,-.4729,0;4.3788,-.4915,0;5.8229,2.6923,0;-1.7221,.7092,0;1.6213,2.3416,0;2.3377,4.3685,0;-.2558,2.8555,0;3.4849,2.0304,0;2.9473,-.88,0;2.3044,-.8817,0;-.1713,-.4697,0;-.4923,.0873,0;5.7391,.9589,0;2.1827,1.7701,0;4.8414,2.4586,0;3.9302,.2625,0;-.17,1.4823,0;2.4286,2.9949,0;3.7911,3.4225,0;1.1928,1.902,0;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;6.3141,2.7855,0;-2.0434,1.0923,0;1.2954,2.7209,0;2.505,4.8397,0;-.086,3.3258,0;3.481,2.5304,0;
Duplicates	ChEBI182083_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182083_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182083_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182083_s0.sdf