CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193925_s0 (107269)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey GUMWIKBARBJINL-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 -851.2939

PM7_Total_Energy_ev -9393.12392

PM7_Electronic_Energy_ev -105727.75631

PM7_Dipole_Debye 5.00437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 0.016

PM7_COSMO_Area_square_ang 486.69

PM7_COSMO_Volue_cubic_ang 703.12

PM7_Electron_Affinity_ev -0.016

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 9.649

PM7_Global_Hardness_ev 4.8245

PM7_Global_Softness_ev 0.2072753653228314

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.206125

PM7_Electrophilicity_ev 2.3962765312467615

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)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)O)OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

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

InChI_3D 1S/C24H40O20/c1-4-7(25)9(27)15(33)22(39-4)44-19-11(29)8(26)5(2)40-24(19)38-3-6-17(13(31)14(32)21(37)41-6)42-23-16(34)10(28)12(30)18(43-23)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:22,23,24,15,16,17,8,9,5,4,6,3,7,13,12,11,10,2,14,1,19,20,18,21,36,37,33,32,34,31,35,40,39,38,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,8,9,5,4,6,3,7,13,12,11,10,2,14,1,19,20,18,21,36,37,33,32,34,31,35,40,39,38,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s8;s9;s10;s11;s13;s12;s14;s15;s16;s17;d1;s2s18;s15s20;s16s21;s17s19;s1;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s19;s10s18;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:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;6.7291,5.0537,0;5.4732,-.2367,0;.575,3.5579,0;5.7456,5.2351,0;4.6086,-.7392,0;1.5589,3.3794,0;.8675,.4975,0;7.0692,4.1133,0;.2321,4.4973,0;5.4762,.7633,0;5.0957,4.4683,0;3.7381,-.2366,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;6.4193,3.3465,0;4.6056,1.2659,0;3.9801,5.8166,0;3.1427,-1.8822,0;3.3261,2.8031,0;-2.9305,.2551,0;0,2.0104,0;5.4292,3.5201,0;3.7322,.7685,0;1.8703,5.0953,0;-3.2346,1.9602,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;8.4537,5.3508,0;7.1969,.0654,0;-.41,3.3852,0;6.3555,6.8754,0;5.736,-2.0777,0;2.5912,.7997,0;8.1888,2.7683,0;-.8914,5.839,0;1.2199,6.2064,0;1.2132,2.441,0;6.0763,2.4071,0;3.9659,2.0345,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;6.732,5.5537,0;5.6447,-.7064,0;.5735,3.0579,0;5.3141,5.4877,0;4.2876,-1.1226,0;1.9912,3.1281,0;1.0376,.0273,0;7.503,4.362,0;-.201,4.2473,0;5.9684,.6755,0;4.6605,4.2221,0;3.2454,-.1517,0;2.6411,4.3955,0;1.3597,1.4149,0;.4467,5.516,0;6.8516,3.0952,0;4.9278,1.6483,0;4.3653,6.1353,0;3.5949,5.4978,0;3.6614,6.2018,0;3.6129,-2.0523,0;2.6726,-1.7121,0;2.9726,-2.3524,0;2.9419,2.4832,0;3.7104,3.123,0;-3.7268,1.8724,0;-1.9551,-1.2359,0;.9521,-1.8113,0;8.6266,5.82,0;7.5179,-.3179,0;-.5815,2.9156,0;6.0367,7.2606,0;5.5659,-2.5478,0;2.7627,1.2694,0;8.6815,2.8532,0;-1.3839,5.7527,0;1.7122,6.2941,0;

Duplicates ChEBI193925_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193925_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193925_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193925_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	GUMWIKBARBJINL-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	-851.2939
PM7_Total_Energy_ev	-9393.12392
PM7_Electronic_Energy_ev	-105727.75631
PM7_Dipole_Debye	5.00437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	0.016
PM7_COSMO_Area_square_ang	486.69
PM7_COSMO_Volue_cubic_ang	703.12
PM7_Electron_Affinity_ev	-0.016
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	9.649
PM7_Global_Hardness_ev	4.8245
PM7_Global_Softness_ev	0.2072753653228314
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.206125
PM7_Electrophilicity_ev	2.3962765312467615
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(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]-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)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)O)OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C24H40O20/c1-4-7(25)9(27)15(33)22(39-4)44-19-11(29)8(26)5(2)40-24(19)38-3-6-17(13(31)14(32)21(37)41-6)42-23-16(34)10(28)12(30)18(43-23)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C24H40O20/c1-4-7(25)9(27)15(33)22(39-4)44-19-11(29)8(26)5(2)40-24(19)38-3-6-17(13(31)14(32)21(37)41-6)42-23-16(34)10(28)12(30)18(43-23)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:22,23,24,15,16,17,8,9,5,4,6,3,7,13,12,11,10,2,14,1,19,20,18,21,36,37,33,32,34,31,35,40,39,38,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,8,9,5,4,6,3,7,13,12,11,10,2,14,1,19,20,18,21,36,37,33,32,34,31,35,40,39,38,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s8;s9;s10;s11;s13;s12;s14;s15;s16;s17;d1;s2s18;s15s20;s16s21;s17s19;s1;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s19;s10s18;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:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;6.7291,5.0537,0;5.4732,-.2367,0;.575,3.5579,0;5.7456,5.2351,0;4.6086,-.7392,0;1.5589,3.3794,0;.8675,.4975,0;7.0692,4.1133,0;.2321,4.4973,0;5.4762,.7633,0;5.0957,4.4683,0;3.7381,-.2366,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;6.4193,3.3465,0;4.6056,1.2659,0;3.9801,5.8166,0;3.1427,-1.8822,0;3.3261,2.8031,0;-2.9305,.2551,0;0,2.0104,0;5.4292,3.5201,0;3.7322,.7685,0;1.8703,5.0953,0;-3.2346,1.9602,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;8.4537,5.3508,0;7.1969,.0654,0;-.41,3.3852,0;6.3555,6.8754,0;5.736,-2.0777,0;2.5912,.7997,0;8.1888,2.7683,0;-.8914,5.839,0;1.2199,6.2064,0;1.2132,2.441,0;6.0763,2.4071,0;3.9659,2.0345,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;6.732,5.5537,0;5.6447,-.7064,0;.5735,3.0579,0;5.3141,5.4877,0;4.2876,-1.1226,0;1.9912,3.1281,0;1.0376,.0273,0;7.503,4.362,0;-.201,4.2473,0;5.9684,.6755,0;4.6605,4.2221,0;3.2454,-.1517,0;2.6411,4.3955,0;1.3597,1.4149,0;.4467,5.516,0;6.8516,3.0952,0;4.9278,1.6483,0;4.3653,6.1353,0;3.5949,5.4978,0;3.6614,6.2018,0;3.6129,-2.0523,0;2.6726,-1.7121,0;2.9726,-2.3524,0;2.9419,2.4832,0;3.7104,3.123,0;-3.7268,1.8724,0;-1.9551,-1.2359,0;.9521,-1.8113,0;8.6266,5.82,0;7.5179,-.3179,0;-.5815,2.9156,0;6.0367,7.2606,0;5.5659,-2.5478,0;2.7627,1.2694,0;8.6815,2.8532,0;-1.3839,5.7527,0;1.7122,6.2941,0;
Duplicates	ChEBI193925_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193925_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193925_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193925_s0.sdf