CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192960_s0 (106443)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey GMWYBEZNNIXKDO-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 -857.19223

PM7_Total_Energy_ev -9393.32965

PM7_Electronic_Energy_ev -104685.86438

PM7_Dipole_Debye 2.5452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 501.19

PM7_COSMO_Volue_cubic_ang 699.99

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 2.7044918510206264

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OCC4C(C(C(C(O4)O)O)O)O)C)O)O)C)O)O)O)O)O

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

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

InChI_3D 1S/C24H40O20/c1-4-7(25)12(30)19(24(40-4)38-3-6-9(27)10(28)14(32)21(37)41-6)44-23-16(34)17(8(26)5(2)39-23)42-22-15(33)11(29)13(31)18(43-22)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-/m1/s1

AuxInfo 1/1/N:22,23,24,15,16,17,9,10,8,5,4,6,3,12,11,13,7,2,14,1,19,18,20,21,36,37,35,33,32,34,31,39,38,40,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,9,10,8,5,4,6,3,12,11,13,7,2,14,1,19,18,20,21,36,37,35,33,32,34,31,39,38,40,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s9;s10;s8;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s16s20;s15s21;s17s19;s1;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s19;s7s18;s14s20;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;;6.2619,-1.105,0;7.1352,5.0292,0;1.8182,4.0831,0;5.9301,-.1617,0;7.9998,4.5266,0;1.8183,5.0832,0;.8675,.4975,0;5.6153,-1.8679,0;2.6813,3.578,0;6.2648,4.5369,0;7.9938,3.5214,0;2.6903,5.5832,0;4.9415,.0207,0;.8675,1.5027,0;4.6268,-1.6855,0;3.5533,4.0781,0;6.2588,3.5317,0;8.589,1.8758,0;3.8139,6.9248,0;5.5563,1.6592,0;-.5734,3.2096,0;0,2.0104,0;3.5622,5.0832,0;7.1233,3.0189,0;4.2849,-.7403,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.3775,-2.4534,0;6.0196,6.3775,0;7.6564,.1252,0;8.6049,6.1687,0;.0946,4.7811,0;1.8525,.6702,0;5.0054,-3.5082,0;3.3211,2.8095,0;3.6413,-1.8553,0;1.2132,2.441,0;4.5393,4.2449,0;5.9075,2.5954,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;6.6971,-.8589,0;7.4585,5.4107,0;1.326,4.1709,0;5.9345,.3383,0;8.4917,4.4373,0;1.6482,5.5534,0;1.0376,.0273,0;6.0468,-2.1205,0;2.3581,3.1966,0;6.0975,5.0081,0;8.4865,3.6063,0;2.3693,5.9665,0;4.5115,.2758,0;1.3597,1.4149,0;4.6238,-2.1855,0;3.722,3.6074,0;5.7671,3.6224,0;8.1189,1.7057,0;9.0592,2.0458,0;8.7591,1.4056,0;4.1972,6.6038,0;4.1349,7.3082,0;3.4305,7.2459,0;5.0881,1.8348,0;6.0244,1.4835,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.8705,-2.37,0;6.1939,6.8462,0;7.832,.5934,0;9.0976,6.2535,0;-.2264,5.1644,0;2.1735,.2869,0;5.3241,-3.8934,0;3.1482,2.3403,0;3.3214,-1.471,0;

Duplicates ChEBI192960_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192960_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192960_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192960_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	GMWYBEZNNIXKDO-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	-857.19223
PM7_Total_Energy_ev	-9393.32965
PM7_Electronic_Energy_ev	-104685.86438
PM7_Dipole_Debye	2.5452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	501.19
PM7_COSMO_Volue_cubic_ang	699.99
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	2.7044918510206264
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OCC4C(C(C(C(O4)O)O)O)O)C)O)O)C)O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](C)[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)OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H40O20/c1-4-7(25)12(30)19(24(40-4)38-3-6-9(27)10(28)14(32)21(37)41-6)44-23-16(34)17(8(26)5(2)39-23)42-22-15(33)11(29)13(31)18(43-22)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C24H40O20/c1-4-7(25)12(30)19(24(40-4)38-3-6-9(27)10(28)14(32)21(37)41-6)44-23-16(34)17(8(26)5(2)39-23)42-22-15(33)11(29)13(31)18(43-22)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-/m1/s1
AuxInfo	1/1/N:22,23,24,15,16,17,9,10,8,5,4,6,3,12,11,13,7,2,14,1,19,18,20,21,36,37,35,33,32,34,31,39,38,40,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,9,10,8,5,4,6,3,12,11,13,7,2,14,1,19,18,20,21,36,37,35,33,32,34,31,39,38,40,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s9;s10;s8;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s16s20;s15s21;s17s19;s1;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s19;s7s18;s14s20;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;;6.2619,-1.105,0;7.1352,5.0292,0;1.8182,4.0831,0;5.9301,-.1617,0;7.9998,4.5266,0;1.8183,5.0832,0;.8675,.4975,0;5.6153,-1.8679,0;2.6813,3.578,0;6.2648,4.5369,0;7.9938,3.5214,0;2.6903,5.5832,0;4.9415,.0207,0;.8675,1.5027,0;4.6268,-1.6855,0;3.5533,4.0781,0;6.2588,3.5317,0;8.589,1.8758,0;3.8139,6.9248,0;5.5563,1.6592,0;-.5734,3.2096,0;0,2.0104,0;3.5622,5.0832,0;7.1233,3.0189,0;4.2849,-.7403,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.3775,-2.4534,0;6.0196,6.3775,0;7.6564,.1252,0;8.6049,6.1687,0;.0946,4.7811,0;1.8525,.6702,0;5.0054,-3.5082,0;3.3211,2.8095,0;3.6413,-1.8553,0;1.2132,2.441,0;4.5393,4.2449,0;5.9075,2.5954,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;6.6971,-.8589,0;7.4585,5.4107,0;1.326,4.1709,0;5.9345,.3383,0;8.4917,4.4373,0;1.6482,5.5534,0;1.0376,.0273,0;6.0468,-2.1205,0;2.3581,3.1966,0;6.0975,5.0081,0;8.4865,3.6063,0;2.3693,5.9665,0;4.5115,.2758,0;1.3597,1.4149,0;4.6238,-2.1855,0;3.722,3.6074,0;5.7671,3.6224,0;8.1189,1.7057,0;9.0592,2.0458,0;8.7591,1.4056,0;4.1972,6.6038,0;4.1349,7.3082,0;3.4305,7.2459,0;5.0881,1.8348,0;6.0244,1.4835,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.8705,-2.37,0;6.1939,6.8462,0;7.832,.5934,0;9.0976,6.2535,0;-.2264,5.1644,0;2.1735,.2869,0;5.3241,-3.8934,0;3.1482,2.3403,0;3.3214,-1.471,0;
Duplicates	ChEBI192960_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192960_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192960_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192960_s0.sdf