CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5355 (2263)

Formula C₂₀H₂₄O₉

MW 408.4

InChIKey FPUXKXIZEIDQKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP -0.3403

PSA 128.59

MR 92.1296

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.2577

PM7_Total_Energy_ev -5438.23789

PM7_Electronic_Energy_ev -50322.26954

PM7_Dipole_Debye 7.00444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 332.65

PM7_COSMO_Volue_cubic_ang 441.5

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 10.437

PM7_Global_Hardness_ev 5.2185

PM7_Global_Softness_ev 0.19162594615310913

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.304625

PM7_Electrophilicity_ev 2.7985647456165563

OPENEYE_Name (1~{R},3~{R},6~{R},7~{S},8~{S},10~{R},11~{S},13~{S},16~{S},17~{R})-8-~{tert}-butyl-6,17-dihydroxy-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)CC34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)C

Canonical_SMILES O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C

InChI 1/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3

InChI_3D 1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,4,5,6,8,9,10,7,1,2,3,11,20,13,14,15,12,28,21,22,23,29,24,25,26,27/E:(2,3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s4;s5;;s3;s5s9s12;s7s8s11s13;s6s10s12;s6;;;;s8s17s18s19;d1;d2;d3;s1s10;s3s9;s2s11;s11s12;s7;s15;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s29;/rC:;3.9271,.9511,0;.191,2.4899,0;3.118,3.441,0;2.118,1.5388,0;-.309,.9511,0;3.618,1.9021,0;3.4271,2.4899,0;2.118,3.441,0;1.309,.9511,0;2.309,.9511,0;1,1.9021,0;1.809,2.4899,0;2.618,1.9021,0;.5,1.5388,0;-1.9077,.2393,0;5.4325,2.2881,0;4.619,4.1152,0;5.9393,3.6084,0;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;1.4511,1.8479,0;3.0658,3.9382,0;3.6071,3.5449,0;2.5748,1.7422,0;2.368,1.1058,0;-.559,1.3841,0;4.1071,2.0061,0;3.6771,2.0569,0;1.6425,3.2864,0;.8335,.7965,0;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;5.0758,4.3186,0;4.1622,3.9119,0;4.4156,4.572,0;6.1427,3.1517,0;5.7359,4.0652,0;6.3961,3.8118,0;3.0567,3.1,0;1.555,2.3369,0;

Duplicates ChEBI5355;ChEBI95143;ChEBI181554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5355.sdf

Formula	C₂₀H₂₄O₉
MW	408.4
InChIKey	FPUXKXIZEIDQKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	-0.3403
PSA	128.59
MR	92.1296
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.2577
PM7_Total_Energy_ev	-5438.23789
PM7_Electronic_Energy_ev	-50322.26954
PM7_Dipole_Debye	7.00444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	332.65
PM7_COSMO_Volue_cubic_ang	441.5
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	10.437
PM7_Global_Hardness_ev	5.2185
PM7_Global_Softness_ev	0.19162594615310913
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.304625
PM7_Electrophilicity_ev	2.7985647456165563
OPENEYE_Name	(1~{R},3~{R},6~{R},7~{S},8~{S},10~{R},11~{S},13~{S},16~{S},17~{R})-8-~{tert}-butyl-6,17-dihydroxy-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)CC34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)C
Canonical_SMILES	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
InChI	1/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
InChI_3D	1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,4,5,6,8,9,10,7,1,2,3,11,20,13,14,15,12,28,21,22,23,29,24,25,26,27/E:(2,3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s4;s5;;s3;s5s9s12;s7s8s11s13;s6s10s12;s6;;;;s8s17s18s19;d1;d2;d3;s1s10;s3s9;s2s11;s11s12;s7;s15;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s29;/rC:;3.9271,.9511,0;.191,2.4899,0;3.118,3.441,0;2.118,1.5388,0;-.309,.9511,0;3.618,1.9021,0;3.4271,2.4899,0;2.118,3.441,0;1.309,.9511,0;2.309,.9511,0;1,1.9021,0;1.809,2.4899,0;2.618,1.9021,0;.5,1.5388,0;-1.9077,.2393,0;5.4325,2.2881,0;4.619,4.1152,0;5.9393,3.6084,0;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;1.4511,1.8479,0;3.0658,3.9382,0;3.6071,3.5449,0;2.5748,1.7422,0;2.368,1.1058,0;-.559,1.3841,0;4.1071,2.0061,0;3.6771,2.0569,0;1.6425,3.2864,0;.8335,.7965,0;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;5.0758,4.3186,0;4.1622,3.9119,0;4.4156,4.572,0;6.1427,3.1517,0;5.7359,4.0652,0;6.3961,3.8118,0;3.0567,3.1,0;1.555,2.3369,0;
Duplicates	ChEBI5355;ChEBI95143;ChEBI181554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5355.sdf