CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07516_t1 (6972)

Formula C₁₂H₈ClO₄

MW 251.65

InChIKey XXGNDULHXKGJLZ-VKLRFIOUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.6866

PSA 71.44

MR 62.1583

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.34136

PM7_Total_Energy_ev -3031.23174

PM7_Electronic_Energy_ev -16813.23519

PM7_Dipole_Debye 12.87556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.296

PM7_LUMO_Energy_ev 1.543

PM7_COSMO_Area_square_ang 259.85

PM7_COSMO_Volue_cubic_ang 278.26

PM7_Electron_Affinity_ev -1.543

PM7_Ionization_Energy_ev 5.296

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -1.8765

PM7_Electronigativity_ev 1.8765

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 0.5148782351220939

OPENEYE_Name (~{E},3~{S})-3-chloro-2,6-dioxo-6-phenyl-hex-4-enoate

SMILES c1ccc(cc1)C(=O)C=CC(C(=O)C(=O)[O-])Cl

Canonical_SMILES Cl[C@H](C(=O)C(=O)O)/C=C/C(=O)c1ccccc1

InChI 1/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,9H,(H,16,17)/p-1/fC12H8ClO4/q-1

InChI_3D 1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,9H,(H,16,17)/b7-6+/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,7,6,11,9,10,12,17,13,15,14,16/E:(2,3)(4,5)(16,17)/F:m/E:m/rA:25cCCCCCCCCCCCCOOOO-ClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;s8s10;s10;d9;d12;d10;s12;s11;s1;s2;s3;s4;s5;s7;s8;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-3.4641,5.0104,0;.866,3.5104,0;-3.4641,4.0104,0;-2.5981,6.5104,0;-4.3301,5.5104,0;-2.2321,4.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-.433,4.7604,0;-1.4821,5.4434,0;

Duplicates DB07516_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t1.sdf

Formula	C₁₂H₈ClO₄
MW	251.65
InChIKey	XXGNDULHXKGJLZ-VKLRFIOUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.6866
PSA	71.44
MR	62.1583
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.34136
PM7_Total_Energy_ev	-3031.23174
PM7_Electronic_Energy_ev	-16813.23519
PM7_Dipole_Debye	12.87556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.296
PM7_LUMO_Energy_ev	1.543
PM7_COSMO_Area_square_ang	259.85
PM7_COSMO_Volue_cubic_ang	278.26
PM7_Electron_Affinity_ev	-1.543
PM7_Ionization_Energy_ev	5.296
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-1.8765
PM7_Electronigativity_ev	1.8765
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	0.5148782351220939
OPENEYE_Name	(~{E},3~{S})-3-chloro-2,6-dioxo-6-phenyl-hex-4-enoate
SMILES	c1ccc(cc1)C(=O)C=CC(C(=O)C(=O)[O-])Cl
Canonical_SMILES	Cl[C@H](C(=O)C(=O)O)/C=C/C(=O)c1ccccc1
InChI	1/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,9H,(H,16,17)/p-1/fC12H8ClO4/q-1
InChI_3D	1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,9H,(H,16,17)/b7-6+/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,7,6,11,9,10,12,17,13,15,14,16/E:(2,3)(4,5)(16,17)/F:m/E:m/rA:25cCCCCCCCCCCCCOOOO-ClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;s8s10;s10;d9;d12;d10;s12;s11;s1;s2;s3;s4;s5;s7;s8;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-3.4641,5.0104,0;.866,3.5104,0;-3.4641,4.0104,0;-2.5981,6.5104,0;-4.3301,5.5104,0;-2.2321,4.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-.433,4.7604,0;-1.4821,5.4434,0;
Duplicates	DB07516_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t1.sdf