CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181307 (96911)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey QFJCZUUIDDALPA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.3555

PSA 67.51

MR 51.1028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.0864

PM7_Total_Energy_ev -2571.74322

PM7_Electronic_Energy_ev -13902.51189

PM7_Dipole_Debye 5.80318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 224.72

PM7_COSMO_Volue_cubic_ang 235.63

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.8802061374062884

OPENEYE_Name 4-(2-methyl-6-oxo-pyran-3-yl)butanoic acid

SMILES c1cc(=O)oc(c1CCCC(=O)O)C

Canonical_SMILES OC(=O)CCCc1ccc(=O)oc1C

InChI 1/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12)

AuxInfo 1/1/N:7,10,8,9,1,2,4,3,6,5,12,14,11,13/E:(11,12)/F:7,10,8,9,1,2,4,3,6,5,14,12,11,13/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s4;s3;s6;s8s9;d5;d6;s4s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;4.3287,-1.5075,0;2.3856,2.3732,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;-1.735,2.0001,0;4.3272,-2.5075,0;0,2.0104,0;5.1954,-1.0088,0;0,-.5,0;-1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;5.6281,-1.2594,0;

Duplicates ChEBI181307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181307.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	QFJCZUUIDDALPA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.3555
PSA	67.51
MR	51.1028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.0864
PM7_Total_Energy_ev	-2571.74322
PM7_Electronic_Energy_ev	-13902.51189
PM7_Dipole_Debye	5.80318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	224.72
PM7_COSMO_Volue_cubic_ang	235.63
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.8802061374062884
OPENEYE_Name	4-(2-methyl-6-oxo-pyran-3-yl)butanoic acid
SMILES	c1cc(=O)oc(c1CCCC(=O)O)C
Canonical_SMILES	OC(=O)CCCc1ccc(=O)oc1C
InChI	1/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12)
AuxInfo	1/1/N:7,10,8,9,1,2,4,3,6,5,12,14,11,13/E:(11,12)/F:7,10,8,9,1,2,4,3,6,5,14,12,11,13/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s4;s3;s6;s8s9;d5;d6;s4s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;4.3287,-1.5075,0;2.3856,2.3732,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;-1.735,2.0001,0;4.3272,-2.5075,0;0,2.0104,0;5.1954,-1.0088,0;0,-.5,0;-1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;5.6281,-1.2594,0;
Duplicates	ChEBI181307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181307.sdf