CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184826_s0 (99517)

Formula C₁₇H₂₀O₁₂

MW 416.34

InChIKey VEHJOCXLSTUVKM-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.94

logP -1.5025

PSA 181.44

MR 89.9552

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.50969

PM7_Total_Energy_ev -5900.25685

PM7_Electronic_Energy_ev -48139.35874

PM7_Dipole_Debye 3.36797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 355.92

PM7_COSMO_Volue_cubic_ang 441.07

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.246

PM7_Electronigativity_ev 4.246

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.1345626331991476

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(6-hydroxy-7-methoxy-1,3-benzodioxol-5-yl)propanoyloxy]tetrahydropyran-2-carboxylic acid

SMILES c1c(c(c(c2c1OCO2)OC)O)CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES COc1c(O)c(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc2c1OCO2

InChI 1/C17H20O12/c1-25-14-9(19)6(4-7-13(14)27-5-26-7)2-3-8(18)28-17-12(22)10(20)11(21)15(29-17)16(23)24/h4,10-12,15,17,19-22H,2-3,5H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H20O12/c1-25-14-9(19)6(4-7-13(14)27-5-26-7)2-3-8(18)28-17-12(22)10(20)11(21)15(29-17)16(23)24/h4,10-12,15,17,19-22H,2-3,5H2,1H3,(H,23,24)/t10-,11-,12-,15-,17+/m0/s1

AuxInfo 1/1/N:15,16,17,1,9,2,3,8,5,12,11,13,4,6,10,7,14,19,23,26,25,27,18,24,28,20,21,29,22/E:(23,24)/F:15,16,17,1,9,2,3,8,5,12,11,13,4,6,10,7,14,19,23,26,25,27,24,18,28,20,21,29,22/rA:49cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s7;s10;s11;s12;s13;;s2;s8s16;d7;d8;s3s9;s4s9;s10s14;s5;s7;s11;s12;s13;s6s15;s8s14;s1;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;s27;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-4.0603,4.948,0;-2.6024,1.4924,0;3.2858,-.5036,0;-4.0449,3.1981,0;-5.036,3.3658,0;-5.6713,2.5935,0;-5.3256,1.6552,0;-4.3345,1.4874,0;.0011,-3.0032,0;-.8675,.4975,0;-1.735,.995,0;-3.1987,5.4556,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;-3.6891,2.258,0;-.8653,-1.507,0;-4.9307,5.4403,0;-6.5592,4.2275,0;-7.1817,1.7096,0;-5.3153,-.0948,0;.8674,-2.5037,0;-3.467,.9899,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5535,3.2902,0;-4.8687,3.837,0;-5.9957,2.974,0;-5.8175,1.5659,0;-4.5032,1.0167,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;-1.2987,-1.2576,0;-4.9351,5.9403,0;-6.5636,4.7275,0;-7.6162,1.9571,0;-5.7468,-.3473,0;

Duplicates ChEBI184826_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184826_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184826_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184826_s0.sdf

Formula	C₁₇H₂₀O₁₂
MW	416.34
InChIKey	VEHJOCXLSTUVKM-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.94
logP	-1.5025
PSA	181.44
MR	89.9552
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.50969
PM7_Total_Energy_ev	-5900.25685
PM7_Electronic_Energy_ev	-48139.35874
PM7_Dipole_Debye	3.36797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	355.92
PM7_COSMO_Volue_cubic_ang	441.07
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.246
PM7_Electronigativity_ev	4.246
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.1345626331991476
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(6-hydroxy-7-methoxy-1,3-benzodioxol-5-yl)propanoyloxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(c(c2c1OCO2)OC)O)CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	COc1c(O)c(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc2c1OCO2
InChI	1/C17H20O12/c1-25-14-9(19)6(4-7-13(14)27-5-26-7)2-3-8(18)28-17-12(22)10(20)11(21)15(29-17)16(23)24/h4,10-12,15,17,19-22H,2-3,5H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H20O12/c1-25-14-9(19)6(4-7-13(14)27-5-26-7)2-3-8(18)28-17-12(22)10(20)11(21)15(29-17)16(23)24/h4,10-12,15,17,19-22H,2-3,5H2,1H3,(H,23,24)/t10-,11-,12-,15-,17+/m0/s1
AuxInfo	1/1/N:15,16,17,1,9,2,3,8,5,12,11,13,4,6,10,7,14,19,23,26,25,27,18,24,28,20,21,29,22/E:(23,24)/F:15,16,17,1,9,2,3,8,5,12,11,13,4,6,10,7,14,19,23,26,25,27,24,18,28,20,21,29,22/rA:49cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s7;s10;s11;s12;s13;;s2;s8s16;d7;d8;s3s9;s4s9;s10s14;s5;s7;s11;s12;s13;s6s15;s8s14;s1;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;s27;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-4.0603,4.948,0;-2.6024,1.4924,0;3.2858,-.5036,0;-4.0449,3.1981,0;-5.036,3.3658,0;-5.6713,2.5935,0;-5.3256,1.6552,0;-4.3345,1.4874,0;.0011,-3.0032,0;-.8675,.4975,0;-1.735,.995,0;-3.1987,5.4556,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;-3.6891,2.258,0;-.8653,-1.507,0;-4.9307,5.4403,0;-6.5592,4.2275,0;-7.1817,1.7096,0;-5.3153,-.0948,0;.8674,-2.5037,0;-3.467,.9899,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5535,3.2902,0;-4.8687,3.837,0;-5.9957,2.974,0;-5.8175,1.5659,0;-4.5032,1.0167,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;-1.2987,-1.2576,0;-4.9351,5.9403,0;-6.5636,4.7275,0;-7.6162,1.9571,0;-5.7468,-.3473,0;
Duplicates	ChEBI184826_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184826_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184826_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184826_s0.sdf