CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06747_s0 (6077)

Formula C₂₀H₂₄O₁₀

MW 424.4

InChIKey KDKROYXEHCYLJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -1.5136

PSA 148.82

MR 93.2534

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.58003

PM7_Total_Energy_ev -5728.79

PM7_Electronic_Energy_ev -53853.1974

PM7_Dipole_Debye 4.92494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 336.3

PM7_COSMO_Volue_cubic_ang 451.25

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 9.986

PM7_Global_Hardness_ev 4.993

PM7_Global_Softness_ev 0.2002803925495694

PM7_Chemical_Potential_ev -5.634

PM7_Electronigativity_ev 5.634

PM7_Back_Donation_Energy_ev -1.24825

PM7_Electrophilicity_ev 3.17864570398558

OPENEYE_Name (1~{S},3~{S},6~{R},7~{R},8~{S},9~{R},10~{R},11~{R},12~{R},13~{S},16~{S},17~{R})-8-~{tert}-butyl-6,9,12-trihydroxy-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(C2C(O1)C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)C

Canonical_SMILES O=C1O[C@H]2[C@@H]([C@@H]1C)[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/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3

InChI_3D 1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6+,7+,8-,9-,10-,11-,12-,16+,18+,19+,20+/m0/s1

AuxInfo 1/0/N:16,17,18,19,4,6,10,8,7,11,5,9,1,2,3,12,20,14,15,13,29,30,28,21,22,23,24,25,26,27/E:(2,3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;;s6;;s7s9;s8;;s3s6;s5s7s12;s9s11s13s14;s4;;;;s7s17s18s19;d1;d2;d3;s1s8;s3s9;s2s12;s12s13;s5;s10;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s29;s30;/rC:;3.9271,.9511,0;.191,2.4899,0;-.309,.9511,0;3.618,1.9021,0;.5,1.5388,0;3.4271,2.4899,0;1.309,.9511,0;2.118,3.441,0;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;-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;-.559,1.3841,0;4.1071,2.0061,0;.0955,1.8327,0;3.6771,2.0569,0;.8335,.7965,0;1.6425,3.2864,0;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;

Duplicates DB06747_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06747_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06747_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06747_s0.sdf

Formula	C₂₀H₂₄O₁₀
MW	424.4
InChIKey	KDKROYXEHCYLJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-1.5136
PSA	148.82
MR	93.2534
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.58003
PM7_Total_Energy_ev	-5728.79
PM7_Electronic_Energy_ev	-53853.1974
PM7_Dipole_Debye	4.92494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	336.3
PM7_COSMO_Volue_cubic_ang	451.25
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	9.986
PM7_Global_Hardness_ev	4.993
PM7_Global_Softness_ev	0.2002803925495694
PM7_Chemical_Potential_ev	-5.634
PM7_Electronigativity_ev	5.634
PM7_Back_Donation_Energy_ev	-1.24825
PM7_Electrophilicity_ev	3.17864570398558
OPENEYE_Name	(1~{S},3~{S},6~{R},7~{R},8~{S},9~{R},10~{R},11~{R},12~{R},13~{S},16~{S},17~{R})-8-~{tert}-butyl-6,9,12-trihydroxy-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(C2C(O1)C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)C
Canonical_SMILES	O=C1O[C@H]2[C@@H]([C@@H]1C)[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/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3
InChI_3D	1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6+,7+,8-,9-,10-,11-,12-,16+,18+,19+,20+/m0/s1
AuxInfo	1/0/N:16,17,18,19,4,6,10,8,7,11,5,9,1,2,3,12,20,14,15,13,29,30,28,21,22,23,24,25,26,27/E:(2,3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;;s6;;s7s9;s8;;s3s6;s5s7s12;s9s11s13s14;s4;;;;s7s17s18s19;d1;d2;d3;s1s8;s3s9;s2s12;s12s13;s5;s10;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s29;s30;/rC:;3.9271,.9511,0;.191,2.4899,0;-.309,.9511,0;3.618,1.9021,0;.5,1.5388,0;3.4271,2.4899,0;1.309,.9511,0;2.118,3.441,0;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;-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;-.559,1.3841,0;4.1071,2.0061,0;.0955,1.8327,0;3.6771,2.0569,0;.8335,.7965,0;1.6425,3.2864,0;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;
Duplicates	DB06747_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06747_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06747_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06747_s0.sdf