CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36332 (11794)

Formula C₁₃H₁₀O₅

MW 246.22

InChIKey SGJNQVTUYXCBKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.927

PSA 90.9

MR 66.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.01207

PM7_Total_Energy_ev -3206.91044

PM7_Electronic_Energy_ev -18076.57636

PM7_Dipole_Debye 2.66731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 265.66

PM7_COSMO_Volue_cubic_ang 273.85

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.5936277590236303

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

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

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 1/0/N:12,1,13,2,3,8,7,4,9,10,5,6,11,18,16,17,14,15/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7s8;d8;s7;s4;s10w12;d11;s10s11;s5;s6;s9;s1;s2;s3;s7;s8;s12;s13;s16;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;-1.735,2.0001,0;0,2.0104,0;5.2103,4.9962,0;5.2147,2.9885,0;0,-1,0;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;.433,-1.25,0;

Duplicates ChEBI36332;ChEBI131178

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36332.sdf

Formula	C₁₃H₁₀O₅
MW	246.22
InChIKey	SGJNQVTUYXCBKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.927
PSA	90.9
MR	66.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.01207
PM7_Total_Energy_ev	-3206.91044
PM7_Electronic_Energy_ev	-18076.57636
PM7_Dipole_Debye	2.66731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	265.66
PM7_COSMO_Volue_cubic_ang	273.85
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.5936277590236303
OPENEYE_Name	6-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one
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
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	1/0/N:12,1,13,2,3,8,7,4,9,10,5,6,11,18,16,17,14,15/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7s8;d8;s7;s4;s10w12;d11;s10s11;s5;s6;s9;s1;s2;s3;s7;s8;s12;s13;s16;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;-1.735,2.0001,0;0,2.0104,0;5.2103,4.9962,0;5.2147,2.9885,0;0,-1,0;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;.433,-1.25,0;
Duplicates	ChEBI36332;ChEBI131178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36332.sdf