CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1135_t1 (271)

Formula C₁₂H₉O₅

MW 233.2

InChIKey WKVKEFHWRJWKCR-NWAWSKNGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.1749

PSA 91.67

MR 59.3853

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.57406

PM7_Total_Energy_ev -3073.09998

PM7_Electronic_Energy_ev -17270.11233

PM7_Dipole_Debye 16.43337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.893

PM7_LUMO_Energy_ev 1.418

PM7_COSMO_Area_square_ang 246.15

PM7_COSMO_Volue_cubic_ang 264.08

PM7_Electron_Affinity_ev -1.418

PM7_Ionization_Energy_ev 4.893

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -1.7375

PM7_Electronigativity_ev 1.7375

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 0.4783562430676596

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

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

Canonical_SMILES OC(=O)C(=O)/C=C/CC(=O)c1ccccc1O

InChI 1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7,13H,6H2,(H,16,17)/p-1/fC12H9O5/q-1

InChI_3D 1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7,13H,6H2,(H,16,17)/b7-3+

AuxInfo 1/1/N:1,2,7,3,4,8,9,5,6,10,11,12,15,13,16,14,17/E:(16,17)/F:m/E:m/rA:26nCCCCCCCCCCCCOOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s5s8;s9;s11;d10;d12;s6;d11;s12;s1;s2;s3;s4;s7;s8;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7409,4.0001,0;1.7379,3.0001,0;.8764,4.5027,0;1.735,2.0001,0;.8793,5.5027,0;.0148,6.0052,0;2.5995,1.4976,0;-.8527,5.5078,0;0,3.0104,0;1.7468,6.0001,0;.0177,7.0052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1746,4.2489,0;2.2379,2.9987,0;1.2379,3.0016,0;.4426,4.254,0;-.433,3.2604,0;

Duplicates ChEBI1135_t1;ChEBI36538_t1;ChEBI79172_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1135_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1135_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1135_t1.sdf

Formula	C₁₂H₉O₅
MW	233.2
InChIKey	WKVKEFHWRJWKCR-NWAWSKNGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.1749
PSA	91.67
MR	59.3853
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.57406
PM7_Total_Energy_ev	-3073.09998
PM7_Electronic_Energy_ev	-17270.11233
PM7_Dipole_Debye	16.43337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.893
PM7_LUMO_Energy_ev	1.418
PM7_COSMO_Area_square_ang	246.15
PM7_COSMO_Volue_cubic_ang	264.08
PM7_Electron_Affinity_ev	-1.418
PM7_Ionization_Energy_ev	4.893
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-1.7375
PM7_Electronigativity_ev	1.7375
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	0.4783562430676596
OPENEYE_Name	(~{E})-6-(2-hydroxyphenyl)-2,6-dioxo-hex-3-enoate
SMILES	c1ccc(c(c1)C(=O)CC=CC(=O)C(=O)[O-])O
Canonical_SMILES	OC(=O)C(=O)/C=C/CC(=O)c1ccccc1O
InChI	1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7,13H,6H2,(H,16,17)/p-1/fC12H9O5/q-1
InChI_3D	1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7,13H,6H2,(H,16,17)/b7-3+
AuxInfo	1/1/N:1,2,7,3,4,8,9,5,6,10,11,12,15,13,16,14,17/E:(16,17)/F:m/E:m/rA:26nCCCCCCCCCCCCOOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s5s8;s9;s11;d10;d12;s6;d11;s12;s1;s2;s3;s4;s7;s8;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7409,4.0001,0;1.7379,3.0001,0;.8764,4.5027,0;1.735,2.0001,0;.8793,5.5027,0;.0148,6.0052,0;2.5995,1.4976,0;-.8527,5.5078,0;0,3.0104,0;1.7468,6.0001,0;.0177,7.0052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1746,4.2489,0;2.2379,2.9987,0;1.2379,3.0016,0;.4426,4.254,0;-.433,3.2604,0;
Duplicates	ChEBI1135_t1;ChEBI36538_t1;ChEBI79172_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1135_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1135_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1135_t1.sdf