CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5357 (2265)

Formula C₂₀H₂₄O₁₁

MW 440.4

InChIKey AMOGMTLMADGEOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.82

logP -2.3987

PSA 169.05

MR 94.4532

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.8353

PM7_Total_Energy_ev -6028.54273

PM7_Electronic_Energy_ev -57393.16739

PM7_Dipole_Debye 6.16421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.821

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 341.54

PM7_COSMO_Volue_cubic_ang 461.13

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 10.821

PM7_Energy_Gap_ev 10.304

PM7_Global_Hardness_ev 5.152

PM7_Global_Softness_ev 0.19409937888198758

PM7_Chemical_Potential_ev -5.669

PM7_Electronigativity_ev 5.669

PM7_Back_Donation_Energy_ev -1.288

PM7_Electrophilicity_ev 3.118940314440994

OPENEYE_Name (1~{R},3~{R},6~{R},7~{S},8~{S},9~{R},10~{S},11~{R},12~{R},13~{S},16~{S},17~{R})-8-~{tert}-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

SMILES C1(=O)C(C2(C(O1)C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)O)C

Canonical_SMILES O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O

InChI 1/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3

InChI_3D 1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,4,9,6,10,5,7,8,1,2,3,11,20,13,14,15,12,29,30,28,21,22,23,31,24,25,26,27/E:(2,3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;;;s6s7;s8;;s3;s5s6s11;s7s10s12s13;s4s8s12;s4;;;;s6s17s18s19;d1;d2;d3;s1s8;s3s7;s2s11;s11s12;s5;s9;s10;s15;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s29;s30;s31;/rC:;3.9271,.9511,0;.191,2.4899,0;-.309,.9511,0;3.618,1.9021,0;3.4271,2.4899,0;2.118,3.441,0;1.309,.9511,0;3.118,3.441,0;2.118,1.5388,0;2.309,.9511,0;1,1.9021,0;2.618,1.9021,0;1.809,2.4899,0;.5,1.5388,0;-1.9077,.2393,0;5.4325,2.2881,0;5.9393,3.6084,0;4.619,4.1152,0;5.0258,3.2017,0;-.5878,-.809,0;4.8781,.642,0;-.7601,2.1809,0;1,0,0;.5,3.441,0;3.118,.3633,0;1.309,.9511,0;3.5135,2.8966,0;3.0135,4.4355,0;2.993,.0233,0;.5,.5388,0;-.559,1.3841,0;4.1071,2.0061,0;3.6771,2.0569,0;1.6425,3.2864,0;1.309,1.4511,0;3.6071,3.5449,0;2.5748,1.7422,0;2.1545,.4755,0;-2.1111,.696,0;-2.3645,.0359,0;-1.7044,-.2175,0;4.9757,2.0848,0;5.8893,2.4915,0;5.6359,1.8314,0;6.1427,3.1517,0;5.7359,4.0652,0;6.3961,3.8118,0;5.0758,4.3186,0;4.1622,3.9119,0;4.4156,4.572,0;3.0567,3.1,0;2.5567,4.6388,0;2.743,-.4097,0;.067,.2888,0;

Duplicates ChEBI5357;ChEBI182407_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5357.sdf

Formula	C₂₀H₂₄O₁₁
MW	440.4
InChIKey	AMOGMTLMADGEOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.82
logP	-2.3987
PSA	169.05
MR	94.4532
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.8353
PM7_Total_Energy_ev	-6028.54273
PM7_Electronic_Energy_ev	-57393.16739
PM7_Dipole_Debye	6.16421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.821
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	341.54
PM7_COSMO_Volue_cubic_ang	461.13
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	10.821
PM7_Energy_Gap_ev	10.304
PM7_Global_Hardness_ev	5.152
PM7_Global_Softness_ev	0.19409937888198758
PM7_Chemical_Potential_ev	-5.669
PM7_Electronigativity_ev	5.669
PM7_Back_Donation_Energy_ev	-1.288
PM7_Electrophilicity_ev	3.118940314440994
OPENEYE_Name	(1~{R},3~{R},6~{R},7~{S},8~{S},9~{R},10~{S},11~{R},12~{R},13~{S},16~{S},17~{R})-8-~{tert}-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
SMILES	C1(=O)C(C2(C(O1)C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)O)C
Canonical_SMILES	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O
InChI	1/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
InChI_3D	1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,4,9,6,10,5,7,8,1,2,3,11,20,13,14,15,12,29,30,28,21,22,23,31,24,25,26,27/E:(2,3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;;;s6s7;s8;;s3;s5s6s11;s7s10s12s13;s4s8s12;s4;;;;s6s17s18s19;d1;d2;d3;s1s8;s3s7;s2s11;s11s12;s5;s9;s10;s15;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s29;s30;s31;/rC:;3.9271,.9511,0;.191,2.4899,0;-.309,.9511,0;3.618,1.9021,0;3.4271,2.4899,0;2.118,3.441,0;1.309,.9511,0;3.118,3.441,0;2.118,1.5388,0;2.309,.9511,0;1,1.9021,0;2.618,1.9021,0;1.809,2.4899,0;.5,1.5388,0;-1.9077,.2393,0;5.4325,2.2881,0;5.9393,3.6084,0;4.619,4.1152,0;5.0258,3.2017,0;-.5878,-.809,0;4.8781,.642,0;-.7601,2.1809,0;1,0,0;.5,3.441,0;3.118,.3633,0;1.309,.9511,0;3.5135,2.8966,0;3.0135,4.4355,0;2.993,.0233,0;.5,.5388,0;-.559,1.3841,0;4.1071,2.0061,0;3.6771,2.0569,0;1.6425,3.2864,0;1.309,1.4511,0;3.6071,3.5449,0;2.5748,1.7422,0;2.1545,.4755,0;-2.1111,.696,0;-2.3645,.0359,0;-1.7044,-.2175,0;4.9757,2.0848,0;5.8893,2.4915,0;5.6359,1.8314,0;6.1427,3.1517,0;5.7359,4.0652,0;6.3961,3.8118,0;5.0758,4.3186,0;4.1622,3.9119,0;4.4156,4.572,0;3.0567,3.1,0;2.5567,4.6388,0;2.743,-.4097,0;.067,.2888,0;
Duplicates	ChEBI5357;ChEBI182407_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5357.sdf