CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189328 (103575)

Formula C₁₀H₁₀O₅

MW 210.19

InChIKey QSBSCWLRCSPNST-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.62

PSA 87.74

MR 52.5826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.95576

PM7_Total_Energy_ev -2839.07247

PM7_Electronic_Energy_ev -15091.73928

PM7_Dipole_Debye 2.73743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 231.85

PM7_COSMO_Volue_cubic_ang 237.04

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -5.6345

PM7_Electronigativity_ev 5.6345

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 3.7934747580356074

OPENEYE_Name (~{E})-3-[5-(hydroxymethyl)-6-oxo-pyran-2-yl]but-2-enoic acid

SMILES c1cc(oc(=O)c1CO)C(=CC(=O)O)C

Canonical_SMILES OCc1ccc(oc1=O)/C(=C/C(=O)O)/C

InChI 1/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)/b6-4+

AuxInfo 1/1/N:9,1,2,6,10,7,3,4,8,5,15,12,14,11,13/E:(12,13)/F:9,1,2,6,10,7,3,4,8,5,15,14,12,11,13/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:s1;d1;d2;s3;;s4w6;s6;s7;s3;d5;d8;s4s5;s8;s10;s1;s2;s6;s9;s9;s9;s10;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2502,1.8707,0;-2.3856,2.3732,0;-4.1177,2.3681,0;-2.3886,3.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-4.1206,3.3681,0;0,2.0104,0;-4.9822,1.8656,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;-3.2487,1.3707,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;-5.416,2.1143,0;3.0315,-.2556,0;

Duplicates ChEBI189328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189328.sdf

Formula	C₁₀H₁₀O₅
MW	210.19
InChIKey	QSBSCWLRCSPNST-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.62
PSA	87.74
MR	52.5826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.95576
PM7_Total_Energy_ev	-2839.07247
PM7_Electronic_Energy_ev	-15091.73928
PM7_Dipole_Debye	2.73743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	231.85
PM7_COSMO_Volue_cubic_ang	237.04
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-5.6345
PM7_Electronigativity_ev	5.6345
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	3.7934747580356074
OPENEYE_Name	(~{E})-3-[5-(hydroxymethyl)-6-oxo-pyran-2-yl]but-2-enoic acid
SMILES	c1cc(oc(=O)c1CO)C(=CC(=O)O)C
Canonical_SMILES	OCc1ccc(oc1=O)/C(=C/C(=O)O)/C
InChI	1/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)/b6-4+
AuxInfo	1/1/N:9,1,2,6,10,7,3,4,8,5,15,12,14,11,13/E:(12,13)/F:9,1,2,6,10,7,3,4,8,5,15,14,12,11,13/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:s1;d1;d2;s3;;s4w6;s6;s7;s3;d5;d8;s4s5;s8;s10;s1;s2;s6;s9;s9;s9;s10;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2502,1.8707,0;-2.3856,2.3732,0;-4.1177,2.3681,0;-2.3886,3.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-4.1206,3.3681,0;0,2.0104,0;-4.9822,1.8656,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;-3.2487,1.3707,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;-5.416,2.1143,0;3.0315,-.2556,0;
Duplicates	ChEBI189328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189328.sdf