CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193926_s0 (107270)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey RYZCCFCONVXQNZ-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 20

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.4

logP -7.6013

PSA 324.44

MR 131.173

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -851.85376

PM7_Total_Energy_ev -9393.3588

PM7_Electronic_Energy_ev -101177.7301

PM7_Dipole_Debye 2.29399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 518.33

PM7_COSMO_Volue_cubic_ang 712.78

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.887

PM7_Global_Hardness_ev 4.9435

PM7_Global_Softness_ev 0.20228582987761706

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.235875

PM7_Electrophilicity_ev 2.45378277030444

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2O)COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)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/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)13(31)18(21(37)41-6)43-23-16(34)11(29)14(32)17(42-23)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)13(31)18(21(37)41-6)43-23-16(34)11(29)14(32)17(42-23)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/t4-,5+,6+,7-,8-,9+,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,21+,22+,23+,24+/m0/s1

AuxInfo 1/1/N:22,23,24,15,16,17,8,9,10,5,4,6,7,3,12,11,2,13,14,1,20,19,18,21,36,37,38,33,32,34,35,31,40,39,25,30,41,44,27,28,29,26,42,43/E:(35,36)/F:22,23,24,15,16,17,8,9,10,5,4,6,7,3,12,11,2,13,14,1,20,19,18,21,36,37,38,33,32,34,35,31,40,39,30,25,41,44,27,28,29,26,42,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s15s19;s16s21;s17s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s13s18;s14s19;s21s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;6.4237,8.6929,0;8.8863,3.8449,0;1.8241,5.0831,0;5.5562,8.1954,0;8.5516,2.9026,0;2.6902,5.5831,0;.8675,.4975,0;7.2912,8.1954,0;1.8182,4.0831,0;8.2419,4.6097,0;5.5562,7.1902,0;7.5625,2.7232,0;3.5592,5.0779,0;.8675,1.5027,0;7.2912,7.1902,0;2.6872,3.578,0;7.2529,4.4303,0;3.8334,7.4974,0;6.0548,1.8348,0;5.2829,4.7757,0;-.5734,3.2096,0;0,2.0104,0;6.4237,6.6825,0;6.9081,3.4861,0;3.5622,4.0728,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.5473,10.0345,0;10.0059,5.1899,0;.8386,4.9134,0;4.9609,9.841,0;10.277,2.6105,0;1.5667,6.9248,0;2.5912,.7997,0;9.0149,7.8931,0;3.3247,2.8075,0;1.2132,2.441,0;7.6369,6.2518,0;6.2679,4.603,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;6.1027,9.0762,0;9.3207,3.5975,0;1.654,5.5533,0;5.0637,8.109,0;8.5545,2.4026,0;3.0123,5.9655,0;1.0376,.0273,0;7.4613,8.6655,0;1.3262,4.1724,0;8.6742,4.861,0;5.3833,6.721,0;7.7367,2.2545,0;3.7307,5.5476,0;1.3597,1.4149,0;7.7834,7.278,0;2.364,3.1965,0;7.2514,4.9303,0;3.7456,7.0052,0;3.9212,7.9897,0;3.3412,7.5852,0;6.3086,1.404,0;5.8009,2.2656,0;5.624,1.581,0;5.3693,5.2682,0;5.1966,4.2832,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.3758,10.5042,0;10.4986,5.105,0;.5187,5.2977,0;4.4686,9.9288,0;10.4512,2.1418,0;1.7382,7.3945,0;2.9122,.4164,0;9.3359,8.2765,0;3.8177,2.8909,0;

Duplicates ChEBI193926_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193926_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193926_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193926_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	RYZCCFCONVXQNZ-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	20
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.4
logP	-7.6013
PSA	324.44
MR	131.173
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-851.85376
PM7_Total_Energy_ev	-9393.3588
PM7_Electronic_Energy_ev	-101177.7301
PM7_Dipole_Debye	2.29399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	518.33
PM7_COSMO_Volue_cubic_ang	712.78
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.887
PM7_Global_Hardness_ev	4.9435
PM7_Global_Softness_ev	0.20228582987761706
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.235875
PM7_Electrophilicity_ev	2.45378277030444
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-2,4,5-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2O)COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)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/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)13(31)18(21(37)41-6)43-23-16(34)11(29)14(32)17(42-23)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)13(31)18(21(37)41-6)43-23-16(34)11(29)14(32)17(42-23)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/t4-,5+,6+,7-,8-,9+,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,21+,22+,23+,24+/m0/s1
AuxInfo	1/1/N:22,23,24,15,16,17,8,9,10,5,4,6,7,3,12,11,2,13,14,1,20,19,18,21,36,37,38,33,32,34,35,31,40,39,25,30,41,44,27,28,29,26,42,43/E:(35,36)/F:22,23,24,15,16,17,8,9,10,5,4,6,7,3,12,11,2,13,14,1,20,19,18,21,36,37,38,33,32,34,35,31,40,39,30,25,41,44,27,28,29,26,42,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s15s19;s16s21;s17s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s13s18;s14s19;s21s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;6.4237,8.6929,0;8.8863,3.8449,0;1.8241,5.0831,0;5.5562,8.1954,0;8.5516,2.9026,0;2.6902,5.5831,0;.8675,.4975,0;7.2912,8.1954,0;1.8182,4.0831,0;8.2419,4.6097,0;5.5562,7.1902,0;7.5625,2.7232,0;3.5592,5.0779,0;.8675,1.5027,0;7.2912,7.1902,0;2.6872,3.578,0;7.2529,4.4303,0;3.8334,7.4974,0;6.0548,1.8348,0;5.2829,4.7757,0;-.5734,3.2096,0;0,2.0104,0;6.4237,6.6825,0;6.9081,3.4861,0;3.5622,4.0728,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.5473,10.0345,0;10.0059,5.1899,0;.8386,4.9134,0;4.9609,9.841,0;10.277,2.6105,0;1.5667,6.9248,0;2.5912,.7997,0;9.0149,7.8931,0;3.3247,2.8075,0;1.2132,2.441,0;7.6369,6.2518,0;6.2679,4.603,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;6.1027,9.0762,0;9.3207,3.5975,0;1.654,5.5533,0;5.0637,8.109,0;8.5545,2.4026,0;3.0123,5.9655,0;1.0376,.0273,0;7.4613,8.6655,0;1.3262,4.1724,0;8.6742,4.861,0;5.3833,6.721,0;7.7367,2.2545,0;3.7307,5.5476,0;1.3597,1.4149,0;7.7834,7.278,0;2.364,3.1965,0;7.2514,4.9303,0;3.7456,7.0052,0;3.9212,7.9897,0;3.3412,7.5852,0;6.3086,1.404,0;5.8009,2.2656,0;5.624,1.581,0;5.3693,5.2682,0;5.1966,4.2832,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.3758,10.5042,0;10.4986,5.105,0;.5187,5.2977,0;4.4686,9.9288,0;10.4512,2.1418,0;1.7382,7.3945,0;2.9122,.4164,0;9.3359,8.2765,0;3.8177,2.8909,0;
Duplicates	ChEBI193926_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193926_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193926_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193926_s0.sdf