CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190887_s0 (104771)

Formula C₁₃H₁₄O₇

MW 282.25

InChIKey ZWAYKTOAUPIGML-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.4027

PSA 113.29

MR 68.4946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.45538

PM7_Total_Energy_ev -3852.22376

PM7_Electronic_Energy_ev -23003.21022

PM7_Dipole_Debye 1.34508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 305.93

PM7_COSMO_Volue_cubic_ang 318.62

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.0265609633718014

OPENEYE_Name (2~{R})-2-hydroxy-3-[(~{E})-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-propanoic acid

SMILES c1cc(c(cc1C=CC(=O)OCC(C(=O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)/C=C/C(=O)OC[C@H](C(=O)O)O

InChI 1/C13H14O7/c1-19-11-4-2-8(6-9(11)14)3-5-12(16)20-7-10(15)13(17)18/h2-6,10,14-15H,7H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H14O7/c1-19-11-4-2-8(6-9(11)14)3-5-12(16)20-7-10(15)13(17)18/h2-6,10,14-15H,7H2,1H3,(H,17,18)/b5-3+/t10-/m1/s1

AuxInfo 1/1/N:11,1,7,2,8,3,12,4,6,13,5,9,10,16,18,14,15,17,19,20/E:(17,18)/F:11,1,7,2,8,3,12,4,6,13,5,9,10,16,18,14,17,15,19,20/rA:34cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s10s12;d9;d10;s6;s10;s13;s5s11;s9s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s13;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.9275,-1.0113,0;-2.3886,3.3732,0;5.1969,-.0088,0;6.0622,-.51,0;3.4634,-1.0063,0;6.926,-2.0113,0;0,3.0104,0;7.7942,-.5125,0;5.5609,-1.3753,0;-2.3856,2.3732,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9463,-.4414,0;5.4475,.4239,0;6.3128,-.0774,0;.433,3.2604,0;8.2269,-.7632,0;5.8103,-1.8087,0;

Duplicates ChEBI190887_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190887_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190887_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190887_s0.sdf

Formula	C₁₃H₁₄O₇
MW	282.25
InChIKey	ZWAYKTOAUPIGML-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.4027
PSA	113.29
MR	68.4946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.45538
PM7_Total_Energy_ev	-3852.22376
PM7_Electronic_Energy_ev	-23003.21022
PM7_Dipole_Debye	1.34508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	305.93
PM7_COSMO_Volue_cubic_ang	318.62
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.0265609633718014
OPENEYE_Name	(2~{R})-2-hydroxy-3-[(~{E})-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-propanoic acid
SMILES	c1cc(c(cc1C=CC(=O)OCC(C(=O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=C/C(=O)OC[C@H](C(=O)O)O
InChI	1/C13H14O7/c1-19-11-4-2-8(6-9(11)14)3-5-12(16)20-7-10(15)13(17)18/h2-6,10,14-15H,7H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H14O7/c1-19-11-4-2-8(6-9(11)14)3-5-12(16)20-7-10(15)13(17)18/h2-6,10,14-15H,7H2,1H3,(H,17,18)/b5-3+/t10-/m1/s1
AuxInfo	1/1/N:11,1,7,2,8,3,12,4,6,13,5,9,10,16,18,14,15,17,19,20/E:(17,18)/F:11,1,7,2,8,3,12,4,6,13,5,9,10,16,18,14,17,15,19,20/rA:34cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s10s12;d9;d10;s6;s10;s13;s5s11;s9s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s13;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.9275,-1.0113,0;-2.3886,3.3732,0;5.1969,-.0088,0;6.0622,-.51,0;3.4634,-1.0063,0;6.926,-2.0113,0;0,3.0104,0;7.7942,-.5125,0;5.5609,-1.3753,0;-2.3856,2.3732,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9463,-.4414,0;5.4475,.4239,0;6.3128,-.0774,0;.433,3.2604,0;8.2269,-.7632,0;5.8103,-1.8087,0;
Duplicates	ChEBI190887_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190887_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190887_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190887_s0.sdf