CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2271_t0 (521)

Formula C₉H₁₂O₄

MW 184.19

InChIKey OEUMAONYVQQDBW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.2942

PSA 74.6

MR 47.9726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.49619

PM7_Total_Energy_ev -2448.30004

PM7_Electronic_Energy_ev -12261.34046

PM7_Dipole_Debye 2.70209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 227.32

PM7_COSMO_Volue_cubic_ang 226.7

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.53

PM7_Electronigativity_ev 5.53

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.6720581171950046

OPENEYE_Name (2~{Z},4~{E})-2-hydroxy-7-methyl-6-oxo-octa-2,4-dienoic acid

SMILES C(=CC(=O)C(C)C)C=C(C(=O)O)O

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

InChI 1/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3+,8-5-

AuxInfo 1/1/N:7,8,1,2,3,9,5,4,6,10,12,11,13/E:(1,2)(12,13)/F:7,8,1,2,3,9,5,4,6,10,12,13,11/E:(1,2)/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;;s5s7s8;d5;d6;s4;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-.5,2.5981,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-2,0,0;0,3.4641,0;1,1.7321,0;-1.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.884,-1.799,0;-1.384,-2.6651,0;-.701,-2.4821,0;-3.116,-1.6651,0;-2.616,-.799,0;-3.299,-.9821,0;-2.25,-2.1651,0;1.25,2.1651,0;-1.75,3.0311,0;

Duplicates ChEBI2271_t0;ChEBI83171_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t0.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	OEUMAONYVQQDBW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.2942
PSA	74.6
MR	47.9726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.49619
PM7_Total_Energy_ev	-2448.30004
PM7_Electronic_Energy_ev	-12261.34046
PM7_Dipole_Debye	2.70209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	227.32
PM7_COSMO_Volue_cubic_ang	226.7
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.53
PM7_Electronigativity_ev	5.53
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.6720581171950046
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxy-7-methyl-6-oxo-octa-2,4-dienoic acid
SMILES	C(=CC(=O)C(C)C)C=C(C(=O)O)O
Canonical_SMILES	CC(C(=O)/C=C/C=C(/C(=O)O)O)C
InChI	1/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3+,8-5-
AuxInfo	1/1/N:7,8,1,2,3,9,5,4,6,10,12,11,13/E:(1,2)(12,13)/F:7,8,1,2,3,9,5,4,6,10,12,13,11/E:(1,2)/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;;s5s7s8;d5;d6;s4;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-.5,2.5981,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-2,0,0;0,3.4641,0;1,1.7321,0;-1.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.884,-1.799,0;-1.384,-2.6651,0;-.701,-2.4821,0;-3.116,-1.6651,0;-2.616,-.799,0;-3.299,-.9821,0;-2.25,-2.1651,0;1.25,2.1651,0;-1.75,3.0311,0;
Duplicates	ChEBI2271_t0;ChEBI83171_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2271_t0.sdf