CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185428_s0 (100059)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey UKTKNPCAHANMIG-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.83

logP -6.4531

PSA 265.52

MR 99.951

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -674.07921

PM7_Total_Energy_ev -7340.29757

PM7_Electronic_Energy_ev -64097.8925

PM7_Dipole_Debye 4.84956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 448.71

PM7_COSMO_Volue_cubic_ang 534.08

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 10.212

PM7_Global_Hardness_ev 5.106

PM7_Global_Softness_ev 0.19584802193497847

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.2765

PM7_Electrophilicity_ev 2.5770564042303175

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,5-dihydroxy-2-methyl-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)O)O)O)O)C)O)O)O)O)O

Canonical_SMILES C[C@@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C18H30O16/c1-3-5(19)13(33-18-11(25)8(22)9(23)14(34-18)15(27)28)12(26)17(31-3)30-2-4-6(20)7(21)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C18H30O16/c1-3-5(19)13(33-18-11(25)8(22)9(23)14(34-18)15(27)28)12(26)17(31-3)30-2-4-6(20)7(21)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6+,7+,8-,9+,10+,11-,12+,13+,14+,16+,17-,18-/m0/s1

AuxInfo 1/1/N:17,18,12,13,8,7,5,4,3,10,9,11,6,2,1,15,16,14,28,27,26,25,24,30,29,31,19,23,32,34,21,22,33,20/E:(27,28)/F:17,18,12,13,8,7,5,4,3,10,9,11,6,2,1,15,16,14,28,27,26,25,24,30,29,31,23,19,32,34,21,22,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s7;s8;s9;s10;s11;s15;s6s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.8876,5.2794,0;1.8182,4.0831,0;8.2387,4.5185,0;1.8183,5.0832,0;.8675,.4975,0;8.5585,6.2238,0;2.6813,3.578,0;2.6903,5.5832,0;7.2508,4.7037,0;.8675,1.5027,0;7.5705,6.409,0;3.5533,4.0781,0;3.8139,6.9248,0;5.5253,4.4118,0;-.5734,3.2096,0;0,2.0104,0;3.5622,5.0832,0;6.9117,5.65,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;10.4134,6.1365,0;9.7464,3.63,0;.0946,4.7811,0;2.5912,.7997,0;8.5792,7.9736,0;3.8009,2.2331,0;6.712,6.9218,0;1.2132,2.441,0;4.5393,4.2449,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;9.2052,4.8933,0;1.326,4.1709,0;8.0631,4.0503,0;1.6482,5.5534,0;1.0376,.0273,0;9.052,6.3043,0;2.3581,3.1966,0;2.3693,5.9665,0;7.2463,4.2038,0;1.3597,1.4149,0;7.7476,6.8766,0;3.722,3.6074,0;4.1972,6.6038,0;4.1349,7.3082,0;3.4305,7.2459,0;5.6087,3.9188,0;5.4419,4.9048,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.8434,5.8814,0;9.742,3.13,0;-.2264,5.1644,0;2.9122,.4164,0;9.0151,8.2185,0;3.6281,1.7639,0;6.2753,6.6782,0;

Duplicates ChEBI185428_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185428_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185428_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185428_s0.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	UKTKNPCAHANMIG-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.83
logP	-6.4531
PSA	265.52
MR	99.951
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-674.07921
PM7_Total_Energy_ev	-7340.29757
PM7_Electronic_Energy_ev	-64097.8925
PM7_Dipole_Debye	4.84956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	448.71
PM7_COSMO_Volue_cubic_ang	534.08
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	10.212
PM7_Global_Hardness_ev	5.106
PM7_Global_Softness_ev	0.19584802193497847
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.2765
PM7_Electrophilicity_ev	2.5770564042303175
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,5-dihydroxy-2-methyl-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)O)O)O)O)C)O)O)O)O)O
Canonical_SMILES	C[C@@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C18H30O16/c1-3-5(19)13(33-18-11(25)8(22)9(23)14(34-18)15(27)28)12(26)17(31-3)30-2-4-6(20)7(21)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-5(19)13(33-18-11(25)8(22)9(23)14(34-18)15(27)28)12(26)17(31-3)30-2-4-6(20)7(21)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6+,7+,8-,9+,10+,11-,12+,13+,14+,16+,17-,18-/m0/s1
AuxInfo	1/1/N:17,18,12,13,8,7,5,4,3,10,9,11,6,2,1,15,16,14,28,27,26,25,24,30,29,31,19,23,32,34,21,22,33,20/E:(27,28)/F:17,18,12,13,8,7,5,4,3,10,9,11,6,2,1,15,16,14,28,27,26,25,24,30,29,31,23,19,32,34,21,22,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s7;s8;s9;s10;s11;s15;s6s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.8876,5.2794,0;1.8182,4.0831,0;8.2387,4.5185,0;1.8183,5.0832,0;.8675,.4975,0;8.5585,6.2238,0;2.6813,3.578,0;2.6903,5.5832,0;7.2508,4.7037,0;.8675,1.5027,0;7.5705,6.409,0;3.5533,4.0781,0;3.8139,6.9248,0;5.5253,4.4118,0;-.5734,3.2096,0;0,2.0104,0;3.5622,5.0832,0;6.9117,5.65,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;10.4134,6.1365,0;9.7464,3.63,0;.0946,4.7811,0;2.5912,.7997,0;8.5792,7.9736,0;3.8009,2.2331,0;6.712,6.9218,0;1.2132,2.441,0;4.5393,4.2449,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;9.2052,4.8933,0;1.326,4.1709,0;8.0631,4.0503,0;1.6482,5.5534,0;1.0376,.0273,0;9.052,6.3043,0;2.3581,3.1966,0;2.3693,5.9665,0;7.2463,4.2038,0;1.3597,1.4149,0;7.7476,6.8766,0;3.722,3.6074,0;4.1972,6.6038,0;4.1349,7.3082,0;3.4305,7.2459,0;5.6087,3.9188,0;5.4419,4.9048,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.8434,5.8814,0;9.742,3.13,0;-.2264,5.1644,0;2.9122,.4164,0;9.0151,8.2185,0;3.6281,1.7639,0;6.2753,6.6782,0;
Duplicates	ChEBI185428_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185428_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185428_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185428_s0.sdf