CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28978_t1 (8527)

Formula C₁₂H₈ClO₄

MW 251.65

InChIKey QNMSOVUTLBGQFU-VKLRFIOUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

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 2.25

logP 2.1227

PSA 71.44

MR 62.3723

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.19004

PM7_Total_Energy_ev -3031.12102

PM7_Electronic_Energy_ev -16834.38929

PM7_Dipole_Debye 17.50648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.906

PM7_LUMO_Energy_ev 1.251

PM7_COSMO_Area_square_ang 258.96

PM7_COSMO_Volue_cubic_ang 280.21

PM7_Electron_Affinity_ev -1.251

PM7_Ionization_Energy_ev 4.906

PM7_Energy_Gap_ev 6.157

PM7_Global_Hardness_ev 3.0785

PM7_Global_Softness_ev 0.32483352281955497

PM7_Chemical_Potential_ev -1.8275

PM7_Electronigativity_ev 1.8275

PM7_Back_Donation_Energy_ev -0.769625

PM7_Electrophilicity_ev 0.5424323940230632

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

SMILES c1cc(ccc1C(=O)CC=CC(=O)C(=O)[O-])Cl

Canonical_SMILES O=C(c1ccc(cc1)Cl)C/C=C/C(=O)C(=O)O

InChI 1/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1,3-7H,2H2,(H,16,17)/p-1/fC12H8ClO4/q-1

InChI_3D 1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1,3-7H,2H2,(H,16,17)/b3-1+

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,17,13,15,14,16/E:(4,5)(6,7)(16,17)/F:m/E:m/rA:25nCCCCCCCCCCCCOOOO-ClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;w7;s5s8;s9;s11;d10;d12;d11;s12;s6;s1;s2;s3;s4;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-1.5,0;0,-1,0;3.4641,-2,0;4.3301,-1.5,0;-.866,-1.5,0;4.3301,-.5,0;3.4641,-3,0;5.1962,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-2.5,0;.616,-1.933,0;1.116,-1.067,0;2.5981,-1,0;

Duplicates ChEBI28978_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t1.sdf

Formula	C₁₂H₈ClO₄
MW	251.65
InChIKey	QNMSOVUTLBGQFU-VKLRFIOUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
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	2.25
logP	2.1227
PSA	71.44
MR	62.3723
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.19004
PM7_Total_Energy_ev	-3031.12102
PM7_Electronic_Energy_ev	-16834.38929
PM7_Dipole_Debye	17.50648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.906
PM7_LUMO_Energy_ev	1.251
PM7_COSMO_Area_square_ang	258.96
PM7_COSMO_Volue_cubic_ang	280.21
PM7_Electron_Affinity_ev	-1.251
PM7_Ionization_Energy_ev	4.906
PM7_Energy_Gap_ev	6.157
PM7_Global_Hardness_ev	3.0785
PM7_Global_Softness_ev	0.32483352281955497
PM7_Chemical_Potential_ev	-1.8275
PM7_Electronigativity_ev	1.8275
PM7_Back_Donation_Energy_ev	-0.769625
PM7_Electrophilicity_ev	0.5424323940230632
OPENEYE_Name	(~{E})-6-(4-chlorophenyl)-2,6-dioxo-hex-3-enoate
SMILES	c1cc(ccc1C(=O)CC=CC(=O)C(=O)[O-])Cl
Canonical_SMILES	O=C(c1ccc(cc1)Cl)C/C=C/C(=O)C(=O)O
InChI	1/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1,3-7H,2H2,(H,16,17)/p-1/fC12H8ClO4/q-1
InChI_3D	1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1,3-7H,2H2,(H,16,17)/b3-1+
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,17,13,15,14,16/E:(4,5)(6,7)(16,17)/F:m/E:m/rA:25nCCCCCCCCCCCCOOOO-ClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;w7;s5s8;s9;s11;d10;d12;d11;s12;s6;s1;s2;s3;s4;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-1.5,0;0,-1,0;3.4641,-2,0;4.3301,-1.5,0;-.866,-1.5,0;4.3301,-.5,0;3.4641,-3,0;5.1962,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-2.5,0;.616,-1.933,0;1.116,-1.067,0;2.5981,-1,0;
Duplicates	ChEBI28978_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t1.sdf