CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185103_s0 (99767)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey CNYXILZYNFTSPQ-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 -680.85927

PM7_Total_Energy_ev -7340.51952

PM7_Electronic_Energy_ev -65401.29545

PM7_Dipole_Debye 3.95454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 435.37

PM7_COSMO_Volue_cubic_ang 543.8

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 10.279

PM7_Global_Hardness_ev 5.1395

PM7_Global_Softness_ev 0.1945714563673509

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.284875

PM7_Electrophilicity_ev 2.3191756250608035

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2C)OCC3C(C(C(C(O3)O)O)O)O)O)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[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

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

InChI_3D 1S/C18H30O16/c1-3-13(33-18-11(25)7(21)8(22)14(34-18)15(27)28)9(23)12(26)17(31-3)30-2-4-5(19)6(20)10(24)16(29)32-4/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:17,18,13,12,7,5,4,3,6,10,9,11,8,2,1,15,16,14,28,26,25,24,27,30,29,31,19,23,32,34,22,21,33,20/E:(27,28)/F:17,18,13,12,7,5,4,3,6,10,9,11,8,2,1,15,16,14,28,26,25,24,27,30,29,31,23,19,32,34,22,21,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;d1;s2s14;s12s15;s13s16;s1;s3;s4;s5;s6;s7;s9;s10;s11;s15;s8s14;s16s18;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;;4.9417,9.5899,0;2.4235,2.8768,0;5.2735,8.6466,0;1.5589,3.3794,0;.8675,.4975,0;3.9599,9.78,0;3.2939,3.3692,0;4.6169,7.8855,0;1.5648,4.3846,0;.8675,1.5027,0;3.3032,9.0189,0;3.2998,4.3744,0;.9695,6.0302,0;4.0022,6.247,0;-.5734,3.2096,0;0,2.0104,0;3.6284,8.0678,0;2.4353,4.8872,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.9674,11.3398,0;3.5392,1.5286,0;6.7993,9.5036,0;1.8525,.6702,0;2.4573,10.6771,0;5.0193,3.6613,0;2.4285,8.5343,0;1.2132,2.441,0;3.651,5.3107,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.4351,9.6705,0;2.1002,2.4954,0;5.59,8.2595,0;1.067,3.4686,0;1.0376,.0273,0;4.1382,10.2471,0;3.4612,2.898,0;5.0469,7.6304,0;1.0721,4.2997,0;1.3597,1.4149,0;2.9879,9.4069,0;3.7915,4.2837,0;.4993,5.8601,0;.7994,6.5004,0;1.4397,6.2003,0;4.4704,6.0714,0;3.5341,6.4226,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.404,11.5834,0;3.365,1.0599,0;7.2293,9.2485,0;2.1735,.2869,0;2.4647,11.1771,0;5.3381,3.2761,0;2.4197,8.0343,0;

Duplicates ChEBI185103_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185103_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185103_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185103_s0.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	CNYXILZYNFTSPQ-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	-680.85927
PM7_Total_Energy_ev	-7340.51952
PM7_Electronic_Energy_ev	-65401.29545
PM7_Dipole_Debye	3.95454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	435.37
PM7_COSMO_Volue_cubic_ang	543.8
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	10.279
PM7_Global_Hardness_ev	5.1395
PM7_Global_Softness_ev	0.1945714563673509
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.284875
PM7_Electrophilicity_ev	2.3191756250608035
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2C)OCC3C(C(C(C(O3)O)O)O)O)O)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[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C18H30O16/c1-3-13(33-18-11(25)7(21)8(22)14(34-18)15(27)28)9(23)12(26)17(31-3)30-2-4-5(19)6(20)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-13(33-18-11(25)7(21)8(22)14(34-18)15(27)28)9(23)12(26)17(31-3)30-2-4-5(19)6(20)10(24)16(29)32-4/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:17,18,13,12,7,5,4,3,6,10,9,11,8,2,1,15,16,14,28,26,25,24,27,30,29,31,19,23,32,34,22,21,33,20/E:(27,28)/F:17,18,13,12,7,5,4,3,6,10,9,11,8,2,1,15,16,14,28,26,25,24,27,30,29,31,23,19,32,34,22,21,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;d1;s2s14;s12s15;s13s16;s1;s3;s4;s5;s6;s7;s9;s10;s11;s15;s8s14;s16s18;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;;4.9417,9.5899,0;2.4235,2.8768,0;5.2735,8.6466,0;1.5589,3.3794,0;.8675,.4975,0;3.9599,9.78,0;3.2939,3.3692,0;4.6169,7.8855,0;1.5648,4.3846,0;.8675,1.5027,0;3.3032,9.0189,0;3.2998,4.3744,0;.9695,6.0302,0;4.0022,6.247,0;-.5734,3.2096,0;0,2.0104,0;3.6284,8.0678,0;2.4353,4.8872,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.9674,11.3398,0;3.5392,1.5286,0;6.7993,9.5036,0;1.8525,.6702,0;2.4573,10.6771,0;5.0193,3.6613,0;2.4285,8.5343,0;1.2132,2.441,0;3.651,5.3107,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.4351,9.6705,0;2.1002,2.4954,0;5.59,8.2595,0;1.067,3.4686,0;1.0376,.0273,0;4.1382,10.2471,0;3.4612,2.898,0;5.0469,7.6304,0;1.0721,4.2997,0;1.3597,1.4149,0;2.9879,9.4069,0;3.7915,4.2837,0;.4993,5.8601,0;.7994,6.5004,0;1.4397,6.2003,0;4.4704,6.0714,0;3.5341,6.4226,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.404,11.5834,0;3.365,1.0599,0;7.2293,9.2485,0;2.1735,.2869,0;2.4647,11.1771,0;5.3381,3.2761,0;2.4197,8.0343,0;
Duplicates	ChEBI185103_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185103_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185103_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185103_s0.sdf