CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29712 (8786)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey NDHWVPLSWYRBNC-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 -4.49

logP -6.4531

PSA 265.52

MR 99.951

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.02248

PM7_Total_Energy_ev -7340.42892

PM7_Electronic_Energy_ev -67629.54683

PM7_Dipole_Debye 1.7879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 426.26

PM7_COSMO_Volue_cubic_ang 540.34

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 10.404

PM7_Global_Hardness_ev 5.202

PM7_Global_Softness_ev 0.1922337562475971

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.3005

PM7_Electrophilicity_ev 2.5098135332564397

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

SMILES C(=O)(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

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

InChI_3D 1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/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:17,18,12,13,7,8,5,6,3,4,9,2,10,11,1,15,14,16,32,28,29,26,27,24,25,30,19,23,31,21,22,20,34,33/E:(27,28)/F:17,18,12,13,7,8,5,6,3,4,9,2,10,11,1,15,14,16,32,28,29,26,27,24,25,30,23,19,31,21,22,20,34,33/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;d1;s2s15;s12s14;s13s16;s1;s3;s4;s5;s6;s7;s8;s9;s15;s18;s11s14;s10s16;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;;3.559,-2.79,0;5.2096,1.5578,0;4.5419,-2.9742,0;4.8749,2.5002,0;3.2216,-1.8486,0;.8675,.4975,0;4.5652,.793,0;5.1941,-2.2093,0;3.8858,2.6796,0;3.8738,-1.0837,0;.8675,1.5027,0;3.5762,.9724,0;6.066,-1.7196,0;2.3781,3.5679,0;-.5734,3.2096,0;0,2.0104,0;4.8633,-1.2602,0;3.2315,1.9166,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8335,-3.082,0;6.3292,.2128,0;3.9273,-4.6128,0;6.6003,2.7923,0;2.5842,-1.0781,0;1.2132,2.441,0;1.5165,4.0755,0;4.2195,-.1453,0;2.5912,.7997,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;3.5546,-3.29,0;5.6441,1.8052,0;4.9727,-3.2281,0;4.8778,3.0001,0;2.7872,-2.096,0;1.0376,.0273,0;4.9975,.5417,0;5.5117,-2.5955,0;4.0601,3.1482,0;3.4423,-.8311,0;1.3597,1.4149,0;3.5747,.4724,0;5.8211,-1.2836,0;6.3108,-2.1555,0;6.5019,-1.4747,0;2.6319,3.9987,0;2.1243,3.1371,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.4706,-1.2363,0;1.6593,-3.5506,0;6.8219,.2977,0;4.2449,-4.9989,0;6.7746,3.2609,0;2.0912,-1.1616,0;.8933,2.8253,0;1.5209,4.5755,0;

Duplicates ChEBI29712

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29712.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	NDHWVPLSWYRBNC-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	-4.49
logP	-6.4531
PSA	265.52
MR	99.951
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.02248
PM7_Total_Energy_ev	-7340.42892
PM7_Electronic_Energy_ev	-67629.54683
PM7_Dipole_Debye	1.7879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	426.26
PM7_COSMO_Volue_cubic_ang	540.34
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	10.404
PM7_Global_Hardness_ev	5.202
PM7_Global_Softness_ev	0.1922337562475971
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.3005
PM7_Electrophilicity_ev	2.5098135332564397
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4,6-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/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:17,18,12,13,7,8,5,6,3,4,9,2,10,11,1,15,14,16,32,28,29,26,27,24,25,30,19,23,31,21,22,20,34,33/E:(27,28)/F:17,18,12,13,7,8,5,6,3,4,9,2,10,11,1,15,14,16,32,28,29,26,27,24,25,30,23,19,31,21,22,20,34,33/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;d1;s2s15;s12s14;s13s16;s1;s3;s4;s5;s6;s7;s8;s9;s15;s18;s11s14;s10s16;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;;3.559,-2.79,0;5.2096,1.5578,0;4.5419,-2.9742,0;4.8749,2.5002,0;3.2216,-1.8486,0;.8675,.4975,0;4.5652,.793,0;5.1941,-2.2093,0;3.8858,2.6796,0;3.8738,-1.0837,0;.8675,1.5027,0;3.5762,.9724,0;6.066,-1.7196,0;2.3781,3.5679,0;-.5734,3.2096,0;0,2.0104,0;4.8633,-1.2602,0;3.2315,1.9166,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8335,-3.082,0;6.3292,.2128,0;3.9273,-4.6128,0;6.6003,2.7923,0;2.5842,-1.0781,0;1.2132,2.441,0;1.5165,4.0755,0;4.2195,-.1453,0;2.5912,.7997,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;3.5546,-3.29,0;5.6441,1.8052,0;4.9727,-3.2281,0;4.8778,3.0001,0;2.7872,-2.096,0;1.0376,.0273,0;4.9975,.5417,0;5.5117,-2.5955,0;4.0601,3.1482,0;3.4423,-.8311,0;1.3597,1.4149,0;3.5747,.4724,0;5.8211,-1.2836,0;6.3108,-2.1555,0;6.5019,-1.4747,0;2.6319,3.9987,0;2.1243,3.1371,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.4706,-1.2363,0;1.6593,-3.5506,0;6.8219,.2977,0;4.2449,-4.9989,0;6.7746,3.2609,0;2.0912,-1.1616,0;.8933,2.8253,0;1.5209,4.5755,0;
Duplicates	ChEBI29712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29712.sdf