CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193922_s0 (107266)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey ALRNTRFJCZMDKI-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 -847.64424

PM7_Total_Energy_ev -9393.19233

PM7_Electronic_Energy_ev -102010.11552

PM7_Dipole_Debye 8.57882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 525.79

PM7_COSMO_Volue_cubic_ang 694.88

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 9.943

PM7_Global_Hardness_ev 4.9715

PM7_Global_Softness_ev 0.2011465352509303

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.242875

PM7_Electrophilicity_ev 2.39165767374032

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC4C(C(C(C(O4)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[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-17(42-23-16(34)12(30)13(31)18(43-23)20(35)36)8(26)5(2)40-24(19)38-3-6-9(27)11(29)14(32)21(37)41-6/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)44-19-17(42-23-16(34)12(30)13(31)18(43-23)20(35)36)8(26)5(2)40-24(19)38-3-6-9(27)11(29)14(32)21(37)41-6/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:22,23,24,15,16,17,8,10,9,5,6,4,3,12,13,11,7,2,14,1,19,20,18,21,35,37,36,33,34,32,31,39,40,38,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,8,10,9,5,6,4,3,12,13,11,7,2,14,1,19,20,18,21,35,37,36,33,34,32,31,39,40,38,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s6;s5;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s15s20;s16s21;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;;5.3083,-.0381,0;8.8876,5.2794,0;1.8182,4.0831,0;4.4437,-.5407,0;8.2387,4.5185,0;1.8183,5.0832,0;.8675,.4975,0;8.5585,6.2238,0;5.3112,.9619,0;2.6813,3.578,0;3.5732,-.0381,0;2.6903,5.5832,0;7.2508,4.7037,0;.8675,1.5027,0;7.5705,6.409,0;4.4407,1.4645,0;3.5533,4.0781,0;2.9779,-1.6837,0;3.8139,6.9248,0;5.5253,4.4118,0;-.5734,3.2096,0;0,2.0104,0;3.5673,.9671,0;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;7.032,.2641,0;10.4134,6.1365,0;5.5712,-1.8791,0;9.7464,3.63,0;.0946,4.7811,0;1.8525,.6702,0;8.5792,7.9736,0;5.9113,2.6058,0;6.712,6.9218,0;1.2132,2.441,0;3.8009,2.2331,0;4.5393,4.2449,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.4798,-.5078,0;9.2052,4.8933,0;1.326,4.1709,0;4.1227,-.924,0;8.0631,4.0503,0;1.6482,5.5534,0;1.0376,.0273,0;9.052,6.3043,0;5.8034,.8741,0;2.3581,3.1966,0;3.0804,.0468,0;2.3693,5.9665,0;7.2463,4.2038,0;1.3597,1.4149,0;7.7476,6.8766,0;4.7628,1.8469,0;3.722,3.6074,0;3.4481,-1.8538,0;2.8078,-2.1539,0;2.5077,-1.5136,0;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;7.353,-.1193,0;10.8434,5.8814,0;5.4011,-2.3492,0;9.742,3.13,0;-.2264,5.1644,0;2.0239,1.1399,0;9.0151,8.2185,0;6.4038,2.6921,0;6.2753,6.6782,0;

Duplicates ChEBI193922_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193922_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193922_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193922_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	ALRNTRFJCZMDKI-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	-847.64424
PM7_Total_Energy_ev	-9393.19233
PM7_Electronic_Energy_ev	-102010.11552
PM7_Dipole_Debye	8.57882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	525.79
PM7_COSMO_Volue_cubic_ang	694.88
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	9.943
PM7_Global_Hardness_ev	4.9715
PM7_Global_Softness_ev	0.2011465352509303
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.242875
PM7_Electrophilicity_ev	2.39165767374032
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-hydroxy-2-methyl-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC4C(C(C(C(O4)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[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H40O20/c1-4-7(25)10(28)15(33)22(39-4)44-19-17(42-23-16(34)12(30)13(31)18(43-23)20(35)36)8(26)5(2)40-24(19)38-3-6-9(27)11(29)14(32)21(37)41-6/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)44-19-17(42-23-16(34)12(30)13(31)18(43-23)20(35)36)8(26)5(2)40-24(19)38-3-6-9(27)11(29)14(32)21(37)41-6/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:22,23,24,15,16,17,8,10,9,5,6,4,3,12,13,11,7,2,14,1,19,20,18,21,35,37,36,33,34,32,31,39,40,38,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,8,10,9,5,6,4,3,12,13,11,7,2,14,1,19,20,18,21,35,37,36,33,34,32,31,39,40,38,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s6;s5;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s15s20;s16s21;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;;5.3083,-.0381,0;8.8876,5.2794,0;1.8182,4.0831,0;4.4437,-.5407,0;8.2387,4.5185,0;1.8183,5.0832,0;.8675,.4975,0;8.5585,6.2238,0;5.3112,.9619,0;2.6813,3.578,0;3.5732,-.0381,0;2.6903,5.5832,0;7.2508,4.7037,0;.8675,1.5027,0;7.5705,6.409,0;4.4407,1.4645,0;3.5533,4.0781,0;2.9779,-1.6837,0;3.8139,6.9248,0;5.5253,4.4118,0;-.5734,3.2096,0;0,2.0104,0;3.5673,.9671,0;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;7.032,.2641,0;10.4134,6.1365,0;5.5712,-1.8791,0;9.7464,3.63,0;.0946,4.7811,0;1.8525,.6702,0;8.5792,7.9736,0;5.9113,2.6058,0;6.712,6.9218,0;1.2132,2.441,0;3.8009,2.2331,0;4.5393,4.2449,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.4798,-.5078,0;9.2052,4.8933,0;1.326,4.1709,0;4.1227,-.924,0;8.0631,4.0503,0;1.6482,5.5534,0;1.0376,.0273,0;9.052,6.3043,0;5.8034,.8741,0;2.3581,3.1966,0;3.0804,.0468,0;2.3693,5.9665,0;7.2463,4.2038,0;1.3597,1.4149,0;7.7476,6.8766,0;4.7628,1.8469,0;3.722,3.6074,0;3.4481,-1.8538,0;2.8078,-2.1539,0;2.5077,-1.5136,0;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;7.353,-.1193,0;10.8434,5.8814,0;5.4011,-2.3492,0;9.742,3.13,0;-.2264,5.1644,0;2.0239,1.1399,0;9.0151,8.2185,0;6.4038,2.6921,0;6.2753,6.6782,0;
Duplicates	ChEBI193922_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193922_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193922_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193922_s0.sdf