CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185314_s0 (99951)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey AXPSZMMQIWYVNQ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.83

logP -6.4531

PSA 265.52

MR 99.951

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.13641

PM7_Total_Energy_ev -7340.25389

PM7_Electronic_Energy_ev -63151.48506

PM7_Dipole_Debye 3.96041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 454.19

PM7_COSMO_Volue_cubic_ang 536.88

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 2.5360481304693714

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2O)COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)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/C18H30O16/c1-3-5(19)7(21)11(25)17(31-3)30-2-4-6(20)9(23)14(16(29)32-4)34-18-12(26)8(22)10(24)13(33-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C18H30O16/c1-3-5(19)7(21)11(25)17(31-3)30-2-4-6(20)9(23)14(16(29)32-4)34-18-12(26)8(22)10(24)13(33-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6-,7-,8-,9+,10+,11-,12-,13+,14+,16+,17-,18+/m0/s1

AuxInfo 1/1/N:17,18,12,13,7,8,5,4,6,3,10,9,2,11,1,16,15,14,28,29,26,25,27,24,31,30,19,23,32,34,21,22,20,33/E:(27,28)/F:17,18,12,13,7,8,5,4,6,3,10,9,2,11,1,16,15,14,28,29,26,25,27,24,31,30,23,19,32,34,21,22,20,33/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1;s2s14;s12s15;s13s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s11s14;s15s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.8863,3.8449,0;1.8241,5.0831,0;8.5516,2.9026,0;2.6902,5.5831,0;.8675,.4975,0;8.2419,4.6097,0;1.8182,4.0831,0;7.5625,2.7232,0;3.5592,5.0779,0;.8675,1.5027,0;7.2529,4.4303,0;2.6872,3.578,0;6.0548,1.8348,0;5.2829,4.7757,0;-.5734,3.2096,0;0,2.0104,0;6.9081,3.4861,0;3.5622,4.0728,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;10.0059,5.1899,0;.8386,4.9134,0;10.277,2.6105,0;1.5667,6.9248,0;2.5912,.7997,0;7.6369,6.2518,0;3.3247,2.8075,0;1.2132,2.441,0;6.2679,4.603,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;9.3207,3.5975,0;1.654,5.5533,0;8.5545,2.4026,0;3.0123,5.9655,0;1.0376,.0273,0;8.6742,4.861,0;1.3262,4.1724,0;7.7367,2.2545,0;3.7307,5.5476,0;1.3597,1.4149,0;7.2514,4.9303,0;2.364,3.1965,0;6.3086,1.404,0;5.8009,2.2656,0;5.624,1.581,0;5.3693,5.2682,0;5.1966,4.2832,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.4986,5.105,0;.5187,5.2977,0;10.4512,2.1418,0;1.7382,7.3945,0;2.9122,.4164,0;7.9568,6.6361,0;3.8177,2.8909,0;

Duplicates ChEBI185314_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185314_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185314_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185314_s0.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	AXPSZMMQIWYVNQ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.83
logP	-6.4531
PSA	265.52
MR	99.951
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.13641
PM7_Total_Energy_ev	-7340.25389
PM7_Electronic_Energy_ev	-63151.48506
PM7_Dipole_Debye	3.96041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	454.19
PM7_COSMO_Volue_cubic_ang	536.88
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	2.5360481304693714
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2O)COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)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/C18H30O16/c1-3-5(19)7(21)11(25)17(31-3)30-2-4-6(20)9(23)14(16(29)32-4)34-18-12(26)8(22)10(24)13(33-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-5(19)7(21)11(25)17(31-3)30-2-4-6(20)9(23)14(16(29)32-4)34-18-12(26)8(22)10(24)13(33-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6-,7-,8-,9+,10+,11-,12-,13+,14+,16+,17-,18+/m0/s1
AuxInfo	1/1/N:17,18,12,13,7,8,5,4,6,3,10,9,2,11,1,16,15,14,28,29,26,25,27,24,31,30,19,23,32,34,21,22,20,33/E:(27,28)/F:17,18,12,13,7,8,5,4,6,3,10,9,2,11,1,16,15,14,28,29,26,25,27,24,31,30,23,19,32,34,21,22,20,33/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1;s2s14;s12s15;s13s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s11s14;s15s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.8863,3.8449,0;1.8241,5.0831,0;8.5516,2.9026,0;2.6902,5.5831,0;.8675,.4975,0;8.2419,4.6097,0;1.8182,4.0831,0;7.5625,2.7232,0;3.5592,5.0779,0;.8675,1.5027,0;7.2529,4.4303,0;2.6872,3.578,0;6.0548,1.8348,0;5.2829,4.7757,0;-.5734,3.2096,0;0,2.0104,0;6.9081,3.4861,0;3.5622,4.0728,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;10.0059,5.1899,0;.8386,4.9134,0;10.277,2.6105,0;1.5667,6.9248,0;2.5912,.7997,0;7.6369,6.2518,0;3.3247,2.8075,0;1.2132,2.441,0;6.2679,4.603,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;9.3207,3.5975,0;1.654,5.5533,0;8.5545,2.4026,0;3.0123,5.9655,0;1.0376,.0273,0;8.6742,4.861,0;1.3262,4.1724,0;7.7367,2.2545,0;3.7307,5.5476,0;1.3597,1.4149,0;7.2514,4.9303,0;2.364,3.1965,0;6.3086,1.404,0;5.8009,2.2656,0;5.624,1.581,0;5.3693,5.2682,0;5.1966,4.2832,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.4986,5.105,0;.5187,5.2977,0;10.4512,2.1418,0;1.7382,7.3945,0;2.9122,.4164,0;7.9568,6.6361,0;3.8177,2.8909,0;
Duplicates	ChEBI185314_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185314_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185314_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185314_s0.sdf