CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28027_t1 (7982)

Formula C₇H₇O₄

MW 155.13

InChIKey IHLWCNPFQZMACS-CKQSQPEENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

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 0.3

logP 0.0313

PSA 71.44

MR 37.4608

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.19728

PM7_Total_Energy_ev -2136.57604

PM7_Electronic_Energy_ev -9363.68725

PM7_Dipole_Debye 11.86987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.824

PM7_LUMO_Energy_ev 2.866

PM7_COSMO_Area_square_ang 186.01

PM7_COSMO_Volue_cubic_ang 184.58

PM7_Electron_Affinity_ev -2.866

PM7_Ionization_Energy_ev 4.824

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -0.979

PM7_Electronigativity_ev 0.979

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 0.12463472041612483

OPENEYE_Name (~{E},5~{S})-5-methyl-2,6-dioxo-hex-3-enoate

SMILES C(=CC(=O)C(=O)[O-])C(C=O)C

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

InChI 1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-5H,1H3,(H,10,11)/p-1/fC7H7O4/q-1

InChI_3D 1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-5H,1H3,(H,10,11)/b3-2+/t5-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,10,9,11/E:(10,11)/F:m/E:m/rA:18cCCCCCCCOOOO-HHHHHHH/rB:w1;;s1s3;s2;s5;s4;d3;d6;d5;s6;s1;s2;s3;s4;s7;s7;s7;/rC:;-.5,-.866,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;.5,0,0;-1,-.866,0;.799,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI28027_t1;ChEBI142983_t1;ChEBI142991_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t1.sdf

Formula	C₇H₇O₄
MW	155.13
InChIKey	IHLWCNPFQZMACS-CKQSQPEENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
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	0.3
logP	0.0313
PSA	71.44
MR	37.4608
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.19728
PM7_Total_Energy_ev	-2136.57604
PM7_Electronic_Energy_ev	-9363.68725
PM7_Dipole_Debye	11.86987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.824
PM7_LUMO_Energy_ev	2.866
PM7_COSMO_Area_square_ang	186.01
PM7_COSMO_Volue_cubic_ang	184.58
PM7_Electron_Affinity_ev	-2.866
PM7_Ionization_Energy_ev	4.824
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-0.979
PM7_Electronigativity_ev	0.979
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	0.12463472041612483
OPENEYE_Name	(~{E},5~{S})-5-methyl-2,6-dioxo-hex-3-enoate
SMILES	C(=CC(=O)C(=O)[O-])C(C=O)C
Canonical_SMILES	O=C[C@H](/C=C/C(=O)C(=O)O)C
InChI	1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-5H,1H3,(H,10,11)/p-1/fC7H7O4/q-1
InChI_3D	1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-5H,1H3,(H,10,11)/b3-2+/t5-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,10,9,11/E:(10,11)/F:m/E:m/rA:18cCCCCCCCOOOO-HHHHHHH/rB:w1;;s1s3;s2;s5;s4;d3;d6;d5;s6;s1;s2;s3;s4;s7;s7;s7;/rC:;-.5,-.866,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;.5,0,0;-1,-.866,0;.799,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI28027_t1;ChEBI142983_t1;ChEBI142991_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t1.sdf