CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190289 (104385)

Formula C₁₃H₉O₆

MW 261.21

InChIKey KBZZJHPTCGVLDQ-PQEWTUMINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.6326

PSA 111.13

MR 68.44

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.09263

PM7_Total_Energy_ev -3490.31914

PM7_Electronic_Energy_ev -19763.99023

PM7_Dipole_Debye 18.22317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.972

PM7_LUMO_Energy_ev 1.518

PM7_COSMO_Area_square_ang 271.62

PM7_COSMO_Volue_cubic_ang 281.56

PM7_Electron_Affinity_ev -1.518

PM7_Ionization_Energy_ev 3.972

PM7_Energy_Gap_ev 5.49

PM7_Global_Hardness_ev 2.745

PM7_Global_Softness_ev 0.36429872495446264

PM7_Chemical_Potential_ev -1.227

PM7_Electronigativity_ev 1.227

PM7_Back_Donation_Energy_ev -0.68625

PM7_Electrophilicity_ev 0.2742311475409836

OPENEYE_Name 6-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-3-hydroxy-2-oxo-pyran-4-olate

SMILES c1cc(c(cc1C=Cc2cc(c(c(=O)o2)O)[O-])O)O

Canonical_SMILES Oc1ccc(cc1O)/C=C/c1cc(O)c(c(=O)o1)O

InChI 1/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/p-1/fC13H9O6/h16h/q-1

InChI_3D 1S/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/b3-1+

AuxInfo 1/1/N:12,1,13,2,3,7,4,10,5,6,8,9,11,17,18,14,19,15,16/F:m/rA:28nCCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;d8;d7;s9;s4;s10w12;s8;d11;s10s11;s5;s6;s9;s1;s2;s3;s7;s12;s13;s17;s18;s19;/rC:-4.3323,1.4937,0;-5.202,1.9874,0;-3.4715,3.0002,0;-3.467,1.995,0;-5.2064,2.9926,0;-4.3412,3.5041,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-6.0761,3.4862,0;-4.3456,4.5041,0;1.7328,-.0038,0;-4.3301,.9937,0;-5.6336,1.7349,0;-3.0388,3.2509,0;-1.3001,.2469,0;-2.5981,.9976,0;-1.7365,2.5001,0;-6.5073,3.233,0;-4.7797,4.7522,0;2.1662,.2456,0;

Duplicates ChEBI190289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190289.sdf

Formula	C₁₃H₉O₆
MW	261.21
InChIKey	KBZZJHPTCGVLDQ-PQEWTUMINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.6326
PSA	111.13
MR	68.44
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.09263
PM7_Total_Energy_ev	-3490.31914
PM7_Electronic_Energy_ev	-19763.99023
PM7_Dipole_Debye	18.22317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.972
PM7_LUMO_Energy_ev	1.518
PM7_COSMO_Area_square_ang	271.62
PM7_COSMO_Volue_cubic_ang	281.56
PM7_Electron_Affinity_ev	-1.518
PM7_Ionization_Energy_ev	3.972
PM7_Energy_Gap_ev	5.49
PM7_Global_Hardness_ev	2.745
PM7_Global_Softness_ev	0.36429872495446264
PM7_Chemical_Potential_ev	-1.227
PM7_Electronigativity_ev	1.227
PM7_Back_Donation_Energy_ev	-0.68625
PM7_Electrophilicity_ev	0.2742311475409836
OPENEYE_Name	6-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-3-hydroxy-2-oxo-pyran-4-olate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(=O)o2)O)[O-])O)O
Canonical_SMILES	Oc1ccc(cc1O)/C=C/c1cc(O)c(c(=O)o1)O
InChI	1/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/p-1/fC13H9O6/h16h/q-1
InChI_3D	1S/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/b3-1+
AuxInfo	1/1/N:12,1,13,2,3,7,4,10,5,6,8,9,11,17,18,14,19,15,16/F:m/rA:28nCCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;d8;d7;s9;s4;s10w12;s8;d11;s10s11;s5;s6;s9;s1;s2;s3;s7;s12;s13;s17;s18;s19;/rC:-4.3323,1.4937,0;-5.202,1.9874,0;-3.4715,3.0002,0;-3.467,1.995,0;-5.2064,2.9926,0;-4.3412,3.5041,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-6.0761,3.4862,0;-4.3456,4.5041,0;1.7328,-.0038,0;-4.3301,.9937,0;-5.6336,1.7349,0;-3.0388,3.2509,0;-1.3001,.2469,0;-2.5981,.9976,0;-1.7365,2.5001,0;-6.5073,3.233,0;-4.7797,4.7522,0;2.1662,.2456,0;
Duplicates	ChEBI190289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190289.sdf