CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193924_s0 (107268)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey VDSSDVHFXONFCP-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 -849.44352

PM7_Total_Energy_ev -9393.42452

PM7_Electronic_Energy_ev -98099.88515

PM7_Dipole_Debye 3.15386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 547.79

PM7_COSMO_Volue_cubic_ang 703.05

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 9.821

PM7_Global_Hardness_ev 4.9105

PM7_Global_Softness_ev 0.20364524997454433

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.227625

PM7_Electrophilicity_ev 2.566482053762346

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

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

Canonical_SMILES C[C@@H]1O[C@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O)[C@@H]([C@@H]([C@@H]3O)O)O)O[C@@H]([C@@H]([C@@H]2O)O)C)[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)11(29)19(24(39-4)38-3-6-8(26)9(27)14(32)21(37)41-6)44-22-16(34)13(31)17(5(2)40-22)42-23-15(33)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)11(29)19(24(39-4)38-3-6-8(26)9(27)14(32)21(37)41-6)44-22-16(34)13(31)17(5(2)40-22)42-23-15(33)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-/m1/s1

AuxInfo 1/1/N:22,23,24,15,17,16,9,8,5,4,6,3,7,12,11,13,10,2,14,1,19,20,18,21,37,36,33,32,34,31,35,39,38,40,25,30,41,44,27,29,28,42,26,43/E:(35,36)/F:22,23,24,15,17,16,9,8,5,4,6,3,7,12,11,13,10,2,14,1,19,20,18,21,37,36,33,32,34,31,35,39,38,40,30,25,41,44,27,29,28,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s9;s8;s10;s11;s12;s13;s14;s15;s17;s16;d1;s2s18;s15s21;s16s19;s17s20;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;;-4.3404,8.0446,0;2.7144,9.3243,0;.8342,4.2616,0;-3.4714,7.5498,0;2.3742,10.2647,0;1.8182,4.0831,0;.8675,.4975,0;-4.3521,9.0446,0;.4914,5.201,0;2.0746,8.5557,0;1.3841,10.4383,0;-2.6053,8.0601,0;2.4659,4.8519,0;.8675,1.5027,0;-3.4861,9.5549,0;1.139,5.9698,0;1.0845,8.7293,0;-.1288,11.3177,0;3.9866,5.7179,0;-.8834,8.3724,0;-3.2346,1.9602,0;0,2.0104,0;.7342,9.6715,0;-2.6083,9.0652,0;2.1296,5.7991,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-6.0667,8.3316,0;3.8419,7.9859,0;-.1507,4.089,0;-4.587,6.2015,0;4.0979,10.5669,0;2.5912,.7997,0;-4.9667,10.6831,0;-.1506,5.9677,0;-2.8531,10.3291,0;1.2132,2.441,0;1.4792,6.9101,0;.1005,8.5509,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-4.5077,7.5735,0;3.1474,9.5743,0;.8328,3.7616,0;-3.147,7.1693,0;2.3742,10.7647,0;2.2505,3.8319,0;1.0376,.0273,0;-4.8435,8.9525,0;.0583,4.9511,0;2.5083,8.307,0;1.5556,10.9079,0;-2.4311,7.5914,0;2.7858,4.4676,0;1.3597,1.4149,0;-3.8116,9.9344,0;.706,6.2198,0;1.0859,8.2293,0;.1224,11.75,0;-.3801,10.8855,0;-.5611,11.569,0;4.234,5.2834,0;3.7392,6.1524,0;4.4211,5.9653,0;-.7942,7.8804,0;-.9726,8.8644,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-6.3843,7.9455,0;4.3341,8.0737,0;-.3222,3.6193,0;-4.4127,5.7328,0;4.2694,11.0366,0;2.9122,.4164,0;-5.46,10.7651,0;-.6431,5.8814,0;-2.3596,10.2485,0;

Duplicates ChEBI193924_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193924_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193924_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193924_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	VDSSDVHFXONFCP-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	-849.44352
PM7_Total_Energy_ev	-9393.42452
PM7_Electronic_Energy_ev	-98099.88515
PM7_Dipole_Debye	3.15386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	547.79
PM7_COSMO_Volue_cubic_ang	703.05
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	9.821
PM7_Global_Hardness_ev	4.9105
PM7_Global_Softness_ev	0.20364524997454433
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.227625
PM7_Electrophilicity_ev	2.566482053762346
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[(2~{R},3~{R},4~{S},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-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2C)OC3C(C(C(OC3OCC4C(C(C(C(O4)O)O)O)O)C)O)O)O)O)O)O)O)O
Canonical_SMILES	C[C@@H]1O[C@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O)[C@@H]([C@@H]([C@@H]3O)O)O)O[C@@H]([C@@H]([C@@H]2O)O)C)[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)11(29)19(24(39-4)38-3-6-8(26)9(27)14(32)21(37)41-6)44-22-16(34)13(31)17(5(2)40-22)42-23-15(33)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)11(29)19(24(39-4)38-3-6-8(26)9(27)14(32)21(37)41-6)44-22-16(34)13(31)17(5(2)40-22)42-23-15(33)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-/m1/s1
AuxInfo	1/1/N:22,23,24,15,17,16,9,8,5,4,6,3,7,12,11,13,10,2,14,1,19,20,18,21,37,36,33,32,34,31,35,39,38,40,25,30,41,44,27,29,28,42,26,43/E:(35,36)/F:22,23,24,15,17,16,9,8,5,4,6,3,7,12,11,13,10,2,14,1,19,20,18,21,37,36,33,32,34,31,35,39,38,40,30,25,41,44,27,29,28,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s9;s8;s10;s11;s12;s13;s14;s15;s17;s16;d1;s2s18;s15s21;s16s19;s17s20;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;;-4.3404,8.0446,0;2.7144,9.3243,0;.8342,4.2616,0;-3.4714,7.5498,0;2.3742,10.2647,0;1.8182,4.0831,0;.8675,.4975,0;-4.3521,9.0446,0;.4914,5.201,0;2.0746,8.5557,0;1.3841,10.4383,0;-2.6053,8.0601,0;2.4659,4.8519,0;.8675,1.5027,0;-3.4861,9.5549,0;1.139,5.9698,0;1.0845,8.7293,0;-.1288,11.3177,0;3.9866,5.7179,0;-.8834,8.3724,0;-3.2346,1.9602,0;0,2.0104,0;.7342,9.6715,0;-2.6083,9.0652,0;2.1296,5.7991,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-6.0667,8.3316,0;3.8419,7.9859,0;-.1507,4.089,0;-4.587,6.2015,0;4.0979,10.5669,0;2.5912,.7997,0;-4.9667,10.6831,0;-.1506,5.9677,0;-2.8531,10.3291,0;1.2132,2.441,0;1.4792,6.9101,0;.1005,8.5509,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-4.5077,7.5735,0;3.1474,9.5743,0;.8328,3.7616,0;-3.147,7.1693,0;2.3742,10.7647,0;2.2505,3.8319,0;1.0376,.0273,0;-4.8435,8.9525,0;.0583,4.9511,0;2.5083,8.307,0;1.5556,10.9079,0;-2.4311,7.5914,0;2.7858,4.4676,0;1.3597,1.4149,0;-3.8116,9.9344,0;.706,6.2198,0;1.0859,8.2293,0;.1224,11.75,0;-.3801,10.8855,0;-.5611,11.569,0;4.234,5.2834,0;3.7392,6.1524,0;4.4211,5.9653,0;-.7942,7.8804,0;-.9726,8.8644,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-6.3843,7.9455,0;4.3341,8.0737,0;-.3222,3.6193,0;-4.4127,5.7328,0;4.2694,11.0366,0;2.9122,.4164,0;-5.46,10.7651,0;-.6431,5.8814,0;-2.3596,10.2485,0;
Duplicates	ChEBI193924_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193924_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193924_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193924_s0.sdf