CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190758_s0 (104653)

Formula C₁₇H₁₈O₈

MW 350.32

InChIKey VBJWKEXLVPKYAA-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.4623

PSA 133.52

MR 86.2964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.22618

PM7_Total_Energy_ev -4692.6334

PM7_Electronic_Energy_ev -33060.12003

PM7_Dipole_Debye 1.14397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 357.08

PM7_COSMO_Volue_cubic_ang 392.11

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.9688883352137396

OPENEYE_Name (3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexene-1-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2CC(=C[C@@H]([C@@H]2O)O)C(=O)O)ccc1O

InChI 1/C17H18O8/c1-24-13-6-9(2-4-11(13)18)3-5-15(20)25-14-8-10(17(22)23)7-12(19)16(14)21/h2-7,12,14,16,18-19,21H,8H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H18O8/c1-24-13-6-9(2-4-11(13)18)3-5-15(20)25-14-8-10(17(22)23)7-12(19)16(14)21/h2-7,12,14,16,18-19,21H,8H2,1H3,(H,22,23)/b5-3+/t12-,14+,16-/m0/s1

AuxInfo 1/1/N:17,1,9,2,10,3,7,13,4,8,5,14,6,15,12,16,11,20,22,19,23,18,21,24,25/E:(22,23)/F:17,1,9,2,10,3,7,13,4,8,5,14,6,15,12,16,11,20,22,19,23,21,18,24,25/rA:43cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s8;s10;s8;s7;s13;s14s15;;d11;d12;s5;s11;s14;s16;s6s17;s12s15;s1;s2;s3;s7;s9;s10;s13;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.8229,-.0502,0;7.4731,-.987,0;1.7328,-.0038,0;2.5995,.495,0;8.1118,-1.7565,0;3.4648,-.0063,0;6.4878,-1.1582,0;7.1809,.7233,0;5.8459,-.3847,0;6.1892,.56,0;.866,3.5104,0;9.0975,-1.5882,0;3.4634,-1.0063,0;-1.735,2.0001,0;7.7647,-2.6943,0;8.0506,1.217,0;6.202,2.3099,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.3159,.0333,0;1.7321,-.5038,0;2.6003,.995,0;6.0537,-1.4063,0;6.6572,-1.6287,0;7.0143,1.1948,0;5.5232,-.7666,0;5.6971,.6485,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;8.084,-3.0791,0;8.0543,1.7169,0;5.7709,2.5631,0;

Duplicates ChEBI190758_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190758_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190758_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190758_s0.sdf

Formula	C₁₇H₁₈O₈
MW	350.32
InChIKey	VBJWKEXLVPKYAA-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.4623
PSA	133.52
MR	86.2964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.22618
PM7_Total_Energy_ev	-4692.6334
PM7_Electronic_Energy_ev	-33060.12003
PM7_Dipole_Debye	1.14397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	357.08
PM7_COSMO_Volue_cubic_ang	392.11
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.9688883352137396
OPENEYE_Name	(3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexene-1-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2CC(=C[C@@H]([C@@H]2O)O)C(=O)O)ccc1O
InChI	1/C17H18O8/c1-24-13-6-9(2-4-11(13)18)3-5-15(20)25-14-8-10(17(22)23)7-12(19)16(14)21/h2-7,12,14,16,18-19,21H,8H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H18O8/c1-24-13-6-9(2-4-11(13)18)3-5-15(20)25-14-8-10(17(22)23)7-12(19)16(14)21/h2-7,12,14,16,18-19,21H,8H2,1H3,(H,22,23)/b5-3+/t12-,14+,16-/m0/s1
AuxInfo	1/1/N:17,1,9,2,10,3,7,13,4,8,5,14,6,15,12,16,11,20,22,19,23,18,21,24,25/E:(22,23)/F:17,1,9,2,10,3,7,13,4,8,5,14,6,15,12,16,11,20,22,19,23,21,18,24,25/rA:43cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s8;s10;s8;s7;s13;s14s15;;d11;d12;s5;s11;s14;s16;s6s17;s12s15;s1;s2;s3;s7;s9;s10;s13;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.8229,-.0502,0;7.4731,-.987,0;1.7328,-.0038,0;2.5995,.495,0;8.1118,-1.7565,0;3.4648,-.0063,0;6.4878,-1.1582,0;7.1809,.7233,0;5.8459,-.3847,0;6.1892,.56,0;.866,3.5104,0;9.0975,-1.5882,0;3.4634,-1.0063,0;-1.735,2.0001,0;7.7647,-2.6943,0;8.0506,1.217,0;6.202,2.3099,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.3159,.0333,0;1.7321,-.5038,0;2.6003,.995,0;6.0537,-1.4063,0;6.6572,-1.6287,0;7.0143,1.1948,0;5.5232,-.7666,0;5.6971,.6485,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;8.084,-3.0791,0;8.0543,1.7169,0;5.7709,2.5631,0;
Duplicates	ChEBI190758_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190758_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190758_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190758_s0.sdf