CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190288 (104384)

Formula C₁₃H₉O₅

MW 245.21

InChIKey SGJNQVTUYXCBKH-ACCOYRQSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.927

PSA 90.9

MR 66.417

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.46545

PM7_Total_Energy_ev -3195.47129

PM7_Electronic_Energy_ev -17809.13405

PM7_Dipole_Debye 19.28482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.602

PM7_LUMO_Energy_ev 1.569

PM7_COSMO_Area_square_ang 263.21

PM7_COSMO_Volue_cubic_ang 271.23

PM7_Electron_Affinity_ev -1.569

PM7_Ionization_Energy_ev 4.602

PM7_Energy_Gap_ev 6.171

PM7_Global_Hardness_ev 3.0855

PM7_Global_Softness_ev 0.3240965807810728

PM7_Chemical_Potential_ev -1.5165

PM7_Electronigativity_ev 1.5165

PM7_Back_Donation_Energy_ev -0.771375

PM7_Electrophilicity_ev 0.37267416140009724

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

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

Canonical_SMILES Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1

InChI 1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/p-1/fC13H9O5/h14h/q-1

InChI_3D 1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+

AuxInfo 1/1/N:12,1,13,2,3,8,7,4,9,10,5,6,11,14,17,18,15,16/F:m/rA:27nCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7s8;d8;s7;s4;s10w12;s9;d11;s10s11;s5;s6;s1;s2;s3;s7;s8;s12;s13;s17;s18;/rC:2.6098,4.4976,0;3.4752,4.9988,0;3.4752,2.9937,0;2.6054,3.4976,0;4.345,4.4949,0;4.3494,3.4898,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;5.2103,4.9962,0;5.2147,2.9885,0;2.1772,4.7483,0;3.4752,5.4988,0;3.473,2.4937,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;5.2095,5.4962,0;5.6481,3.2378,0;

Duplicates ChEBI190288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190288.sdf

Formula	C₁₃H₉O₅
MW	245.21
InChIKey	SGJNQVTUYXCBKH-ACCOYRQSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.927
PSA	90.9
MR	66.417
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.46545
PM7_Total_Energy_ev	-3195.47129
PM7_Electronic_Energy_ev	-17809.13405
PM7_Dipole_Debye	19.28482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.602
PM7_LUMO_Energy_ev	1.569
PM7_COSMO_Area_square_ang	263.21
PM7_COSMO_Volue_cubic_ang	271.23
PM7_Electron_Affinity_ev	-1.569
PM7_Ionization_Energy_ev	4.602
PM7_Energy_Gap_ev	6.171
PM7_Global_Hardness_ev	3.0855
PM7_Global_Softness_ev	0.3240965807810728
PM7_Chemical_Potential_ev	-1.5165
PM7_Electronigativity_ev	1.5165
PM7_Back_Donation_Energy_ev	-0.771375
PM7_Electrophilicity_ev	0.37267416140009724
OPENEYE_Name	2-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-6-oxo-pyran-4-olate
SMILES	c1cc(c(cc1C=Cc2cc(cc(=O)o2)[O-])O)O
Canonical_SMILES	Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1
InChI	1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/p-1/fC13H9O5/h14h/q-1
InChI_3D	1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+
AuxInfo	1/1/N:12,1,13,2,3,8,7,4,9,10,5,6,11,14,17,18,15,16/F:m/rA:27nCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7s8;d8;s7;s4;s10w12;s9;d11;s10s11;s5;s6;s1;s2;s3;s7;s8;s12;s13;s17;s18;/rC:2.6098,4.4976,0;3.4752,4.9988,0;3.4752,2.9937,0;2.6054,3.4976,0;4.345,4.4949,0;4.3494,3.4898,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;5.2103,4.9962,0;5.2147,2.9885,0;2.1772,4.7483,0;3.4752,5.4988,0;3.473,2.4937,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;5.2095,5.4962,0;5.6481,3.2378,0;
Duplicates	ChEBI190288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190288.sdf