CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17774 (6623)

Formula C₇H₁₁O₄

MW 159.16

InChIKey WLJVNTCWHIRURA-BOXGWLMSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.1061

PSA 74.6

MR 39.3066

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.0107

PM7_Total_Energy_ev -2192.39994

PM7_Electronic_Energy_ev -10090.30667

PM7_Dipole_Debye 16.25297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.424

PM7_LUMO_Energy_ev 2.891

PM7_COSMO_Area_square_ang 199.62

PM7_COSMO_Volue_cubic_ang 196.14

PM7_Electron_Affinity_ev -2.891

PM7_Ionization_Energy_ev 4.424

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -0.7665

PM7_Electronigativity_ev 0.7665

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 0.08031746411483254

OPENEYE_Name 7-hydroxy-7-oxo-heptanoate

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

Canonical_SMILES OC(=O)CCCCCC(=O)O

InChI 1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1/fC7H11O4/h8H/q-1

InChI_3D 1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:7,5,6,3,4,1,2,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:7,6,5,4,3,2,1,11,10,8,9/E:(10,11)/rA:22nCCCCCCCO-OOOHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-4,-5.1962,0;-2.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.75,-6.4952,0;

Duplicates ChEBI17774

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17774.sdf

Formula	C₇H₁₁O₄
MW	159.16
InChIKey	WLJVNTCWHIRURA-BOXGWLMSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.1061
PSA	74.6
MR	39.3066
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.0107
PM7_Total_Energy_ev	-2192.39994
PM7_Electronic_Energy_ev	-10090.30667
PM7_Dipole_Debye	16.25297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.424
PM7_LUMO_Energy_ev	2.891
PM7_COSMO_Area_square_ang	199.62
PM7_COSMO_Volue_cubic_ang	196.14
PM7_Electron_Affinity_ev	-2.891
PM7_Ionization_Energy_ev	4.424
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-0.7665
PM7_Electronigativity_ev	0.7665
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	0.08031746411483254
OPENEYE_Name	7-hydroxy-7-oxo-heptanoate
SMILES	C(=O)(CCCCCC(=O)O)[O-]
Canonical_SMILES	OC(=O)CCCCCC(=O)O
InChI	1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1/fC7H11O4/h8H/q-1
InChI_3D	1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:7,5,6,3,4,1,2,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:7,6,5,4,3,2,1,11,10,8,9/E:(10,11)/rA:22nCCCCCCCO-OOOHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-4,-5.1962,0;-2.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.75,-6.4952,0;
Duplicates	ChEBI17774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17774.sdf