CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19327_t1 (7111)

Formula C₁₂H₉O₆

MW 249.2

InChIKey WVRXNHUWDPIGMY-OSHPARHJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 0.8976

PSA 100.9

MR 60.6898

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.1592

PM7_Total_Energy_ev -3368.37371

PM7_Electronic_Energy_ev -19727.88923

PM7_Dipole_Debye 12.37109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.318

PM7_LUMO_Energy_ev 2.414

PM7_COSMO_Area_square_ang 252.63

PM7_COSMO_Volue_cubic_ang 274.08

PM7_Electron_Affinity_ev -2.414

PM7_Ionization_Energy_ev 5.318

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -1.452

PM7_Electronigativity_ev 1.452

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 0.272672529746508

OPENEYE_Name (~{E})-6-(2-hydroxyphenoxy)-2,6-dioxo-hex-3-enoate

SMILES c1ccc(c(c1)O)OC(=O)CC=CC(=O)C(=O)[O-]

Canonical_SMILES O=C(Oc1ccccc1O)C/C=C/C(=O)C(=O)O

InChI 1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-6,13H,7H2,(H,16,17)/p-1/fC12H9O6/q-1

InChI_3D 1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-6,13H,7H2,(H,16,17)/b5-3+

AuxInfo 1/1/N:1,2,7,3,9,4,8,5,10,6,12,11,16,17,15,13,14,18/E:(16,17)/F:m/E:m/rA:27nCCCCCCCCCCCCOO-OOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s9;s10;s8;d11;s11;d12;s5;d10;s6s12;s1;s2;s3;s4;s7;s8;s8;s9;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,4.5104,0;-1.7321,6.0104,0;-1.7321,7.0104,0;-2.5981,7.5104,0;-.866,3.5104,0;-3.4641,7.0104,0;-2.5981,8.5104,0;-1.7321,3.0104,0;1.735,2.0001,0;-.866,7.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,5.7604,0;-.366,4.5104,0;-1.366,4.5104,0;-2.1651,5.7604,0;1.7365,2.5001,0;

Duplicates ChEBI19327_t1;ChEBI28990_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t1.sdf

Formula	C₁₂H₉O₆
MW	249.2
InChIKey	WVRXNHUWDPIGMY-OSHPARHJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	0.8976
PSA	100.9
MR	60.6898
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.1592
PM7_Total_Energy_ev	-3368.37371
PM7_Electronic_Energy_ev	-19727.88923
PM7_Dipole_Debye	12.37109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.318
PM7_LUMO_Energy_ev	2.414
PM7_COSMO_Area_square_ang	252.63
PM7_COSMO_Volue_cubic_ang	274.08
PM7_Electron_Affinity_ev	-2.414
PM7_Ionization_Energy_ev	5.318
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-1.452
PM7_Electronigativity_ev	1.452
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	0.272672529746508
OPENEYE_Name	(~{E})-6-(2-hydroxyphenoxy)-2,6-dioxo-hex-3-enoate
SMILES	c1ccc(c(c1)O)OC(=O)CC=CC(=O)C(=O)[O-]
Canonical_SMILES	O=C(Oc1ccccc1O)C/C=C/C(=O)C(=O)O
InChI	1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-6,13H,7H2,(H,16,17)/p-1/fC12H9O6/q-1
InChI_3D	1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-6,13H,7H2,(H,16,17)/b5-3+
AuxInfo	1/1/N:1,2,7,3,9,4,8,5,10,6,12,11,16,17,15,13,14,18/E:(16,17)/F:m/E:m/rA:27nCCCCCCCCCCCCOO-OOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s9;s10;s8;d11;s11;d12;s5;d10;s6s12;s1;s2;s3;s4;s7;s8;s8;s9;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,4.5104,0;-1.7321,6.0104,0;-1.7321,7.0104,0;-2.5981,7.5104,0;-.866,3.5104,0;-3.4641,7.0104,0;-2.5981,8.5104,0;-1.7321,3.0104,0;1.735,2.0001,0;-.866,7.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,5.7604,0;-.366,4.5104,0;-1.366,4.5104,0;-2.1651,5.7604,0;1.7365,2.5001,0;
Duplicates	ChEBI19327_t1;ChEBI28990_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t1.sdf