CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185394_s0 (100027)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey GEUPLUZCYCACLM-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 -851.25746

PM7_Total_Energy_ev -9393.06624

PM7_Electronic_Energy_ev -101590.15359

PM7_Dipole_Debye 5.59007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 526.95

PM7_COSMO_Volue_cubic_ang 698.51

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 2.80018123224245

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)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[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)10(28)14(32)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)17(16(34)21(37)41-6)42-23-15(33)11(29)13(31)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)10(28)14(32)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)17(16(34)21(37)41-6)42-23-15(33)11(29)13(31)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:22,23,24,15,16,17,8,9,10,5,4,6,3,12,11,13,7,2,14,1,19,20,18,21,35,36,37,33,32,34,31,39,38,40,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,8,9,10,5,4,6,3,12,11,13,7,2,14,1,19,20,18,21,35,36,37,33,32,34,31,39,38,40,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s8;s9;s10;s11;s13;s12;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;;4.3888,9.8713,0;-1.0409,9.5802,0;1.8182,4.0831,0;4.3917,8.8713,0;-1.6897,8.8192,0;1.8183,5.0832,0;.8675,.4975,0;3.5242,10.3739,0;2.6813,3.578,0;-.0564,9.4045,0;3.5211,8.3687,0;-1.3506,7.8729,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;2.6537,9.8713,0;.2827,8.4583,0;4.6486,7.0303,0;-1.3661,6.123,0;1.5668,6.9249,0;-.5734,3.2096,0;0,2.0104,0;2.6477,8.8662,0;-.3626,7.6876,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.989,11.5152,0;-.4359,11.2222,0;6.1145,9.1785,0;-2.8053,10.1674,0;.0946,4.7811,0;2.5912,.7997,0;2.4007,11.7156,0;3.8009,2.2331,0;4.5393,4.2449,0;1.2132,2.441,0;1.6682,9.7016,0;.9247,7.6916,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;4.8813,9.785,0;-1.4724,9.8327,0;1.326,4.1709,0;4.5631,8.4016,0;-2.1242,8.5717,0;1.6482,5.5534,0;1.0376,.0273,0;3.8464,10.7563,0;2.3581,3.1966,0;-.0549,9.9045,0;3.2012,7.9845,0;-1.8436,7.7895,0;3.0113,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;2.4836,10.3415,0;.7165,8.707,0;5.031,7.3525,0;4.2662,6.7082,0;4.9707,6.6479,0;-1.8661,6.1274,0;-.8661,6.1185,0;-1.3705,5.623,0;1.1834,6.6039,0;1.9501,7.2459,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.4815,11.6015,0;-.7557,11.6065,0;6.4366,8.7961,0;-3.2983,10.084,0;-.2264,5.1644,0;2.9122,.4164,0;2.5722,12.1853,0;3.6281,1.7639,0;4.7136,4.7136,0;

Duplicates ChEBI185394_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185394_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185394_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185394_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	GEUPLUZCYCACLM-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	-851.25746
PM7_Total_Energy_ev	-9393.06624
PM7_Electronic_Energy_ev	-101590.15359
PM7_Dipole_Debye	5.59007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	526.95
PM7_COSMO_Volue_cubic_ang	698.51
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	2.80018123224245
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},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]-3,5,6-trihydroxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)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[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)10(28)14(32)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)17(16(34)21(37)41-6)42-23-15(33)11(29)13(31)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)10(28)14(32)22(39-4)44-19-12(30)8(26)5(2)40-24(19)38-3-6-9(27)17(16(34)21(37)41-6)42-23-15(33)11(29)13(31)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:22,23,24,15,16,17,8,9,10,5,4,6,3,12,11,13,7,2,14,1,19,20,18,21,35,36,37,33,32,34,31,39,38,40,25,30,41,44,27,28,29,42,26,43/E:(35,36)/F:22,23,24,15,16,17,8,9,10,5,4,6,3,12,11,13,7,2,14,1,19,20,18,21,35,36,37,33,32,34,31,39,38,40,30,25,41,44,27,28,29,42,26,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s7;s6;s8;s9;s10;s11;s13;s12;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;;4.3888,9.8713,0;-1.0409,9.5802,0;1.8182,4.0831,0;4.3917,8.8713,0;-1.6897,8.8192,0;1.8183,5.0832,0;.8675,.4975,0;3.5242,10.3739,0;2.6813,3.578,0;-.0564,9.4045,0;3.5211,8.3687,0;-1.3506,7.8729,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;2.6537,9.8713,0;.2827,8.4583,0;4.6486,7.0303,0;-1.3661,6.123,0;1.5668,6.9249,0;-.5734,3.2096,0;0,2.0104,0;2.6477,8.8662,0;-.3626,7.6876,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.989,11.5152,0;-.4359,11.2222,0;6.1145,9.1785,0;-2.8053,10.1674,0;.0946,4.7811,0;2.5912,.7997,0;2.4007,11.7156,0;3.8009,2.2331,0;4.5393,4.2449,0;1.2132,2.441,0;1.6682,9.7016,0;.9247,7.6916,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;4.8813,9.785,0;-1.4724,9.8327,0;1.326,4.1709,0;4.5631,8.4016,0;-2.1242,8.5717,0;1.6482,5.5534,0;1.0376,.0273,0;3.8464,10.7563,0;2.3581,3.1966,0;-.0549,9.9045,0;3.2012,7.9845,0;-1.8436,7.7895,0;3.0113,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;2.4836,10.3415,0;.7165,8.707,0;5.031,7.3525,0;4.2662,6.7082,0;4.9707,6.6479,0;-1.8661,6.1274,0;-.8661,6.1185,0;-1.3705,5.623,0;1.1834,6.6039,0;1.9501,7.2459,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.4815,11.6015,0;-.7557,11.6065,0;6.4366,8.7961,0;-3.2983,10.084,0;-.2264,5.1644,0;2.9122,.4164,0;2.5722,12.1853,0;3.6281,1.7639,0;4.7136,4.7136,0;
Duplicates	ChEBI185394_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185394_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185394_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185394_s0.sdf