CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2271_t1 (522)

Formula C₉H₁₁O₄

MW 183.18

InChIKey KDJYFFFEAMHFCZ-VSYDNXGBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

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 0.85

logP 0.8115

PSA 71.44

MR 47.0748

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.08146

PM7_Total_Energy_ev -2436.86759

PM7_Electronic_Energy_ev -12224.87775

PM7_Dipole_Debye 15.79602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.808

PM7_LUMO_Energy_ev 2.764

PM7_COSMO_Area_square_ang 223.51

PM7_COSMO_Volue_cubic_ang 229.98

PM7_Electron_Affinity_ev -2.764

PM7_Ionization_Energy_ev 4.808

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -1.022

PM7_Electronigativity_ev 1.022

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 0.1379403063919704

OPENEYE_Name (~{E})-7-methyl-2,6-dioxo-oct-3-enoate

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

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

InChI 1/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3,5-6H,4H2,1-2H3,(H,12,13)/p-1/fC9H11O4/q-1

InChI_3D 1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3,5-6H,4H2,1-2H3,(H,12,13)/b5-3+

AuxInfo 1/1/N:7,8,1,2,3,9,5,4,6,10,12,11,13/E:(1,2)(12,13)/F:m/E:m/rA:24nCCCCCCCCCOOOO-HHHHHHHHHHH/rB:s1;w1;s3;s2;s4;;;s5s7s8;d5;d6;d4;s6;s1;s2;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,-1.7321,0;-.5,2.5981,0;-2,-.7321,0;-2,-2.7321,0;-2,-1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;1,1.7321,0;0,3.4641,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-1.5,-.7321,0;-2.5,-.7321,0;-2,-.2321,0;-2.5,-2.7321,0;-1.5,-2.7321,0;-2,-3.2321,0;-2.5,-1.7321,0;

Duplicates ChEBI2271_t1;ChEBI79380_t1;ChEBI83171_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t1.sdf

Formula	C₉H₁₁O₄
MW	183.18
InChIKey	KDJYFFFEAMHFCZ-VSYDNXGBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
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	0.85
logP	0.8115
PSA	71.44
MR	47.0748
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.08146
PM7_Total_Energy_ev	-2436.86759
PM7_Electronic_Energy_ev	-12224.87775
PM7_Dipole_Debye	15.79602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.808
PM7_LUMO_Energy_ev	2.764
PM7_COSMO_Area_square_ang	223.51
PM7_COSMO_Volue_cubic_ang	229.98
PM7_Electron_Affinity_ev	-2.764
PM7_Ionization_Energy_ev	4.808
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-1.022
PM7_Electronigativity_ev	1.022
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	0.1379403063919704
OPENEYE_Name	(~{E})-7-methyl-2,6-dioxo-oct-3-enoate
SMILES	C(=CC(=O)C(=O)[O-])CC(=O)C(C)C
Canonical_SMILES	CC(C(=O)C/C=C/C(=O)C(=O)O)C
InChI	1/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3,5-6H,4H2,1-2H3,(H,12,13)/p-1/fC9H11O4/q-1
InChI_3D	1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3,5-6H,4H2,1-2H3,(H,12,13)/b5-3+
AuxInfo	1/1/N:7,8,1,2,3,9,5,4,6,10,12,11,13/E:(1,2)(12,13)/F:m/E:m/rA:24nCCCCCCCCCOOOO-HHHHHHHHHHH/rB:s1;w1;s3;s2;s4;;;s5s7s8;d5;d6;d4;s6;s1;s2;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,-1.7321,0;-.5,2.5981,0;-2,-.7321,0;-2,-2.7321,0;-2,-1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;1,1.7321,0;0,3.4641,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-1.5,-.7321,0;-2.5,-.7321,0;-2,-.2321,0;-2.5,-2.7321,0;-1.5,-2.7321,0;-2,-3.2321,0;-2.5,-1.7321,0;
Duplicates	ChEBI2271_t1;ChEBI79380_t1;ChEBI83171_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t1.sdf