CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179849_t0 (95777)

Formula C₁₀H₁₆O₃

MW 184.23

InChIKey XDXKSZVTGHYJAD-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.1667

PSA 54.37

MR 51.6818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.33302

PM7_Total_Energy_ev -2330.91143

PM7_Electronic_Energy_ev -13301.7915

PM7_Dipole_Debye 1.69672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev 0.454

PM7_COSMO_Area_square_ang 224.89

PM7_COSMO_Volue_cubic_ang 251.94

PM7_Electron_Affinity_ev -0.454

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 10.234

PM7_Global_Hardness_ev 5.117

PM7_Global_Softness_ev 0.19542700801250734

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.27925

PM7_Electrophilicity_ev 2.124640316591753

OPENEYE_Name (~{E})-5-oxodec-7-enoic acid

SMILES C(=CCC)CC(=O)CCCC(=O)O

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

InChI 1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-4H,2,5-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-4H,2,5-8H2,1H3,(H,12,13)/b4-3+

AuxInfo 1/1/N:5,7,2,1,10,6,8,9,3,4,11,12,13/E:(12,13)/F:5,7,2,1,10,6,8,9,3,4,11,13,12/rA:29nCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2s5;s3;s4;s8s9;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.5,-.866,0;-1,1.7321,0;-5,1.7321,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-4,1.7321,0;-3,1.7321,0;-.5,2.5981,0;-5.5,2.5981,0;-5.5,.866,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2,1.2321,0;-2,2.2321,0;-4,2.2321,0;-4,1.2321,0;-3,1.2321,0;-3,2.2321,0;-6,.866,0;

Duplicates ChEBI179849_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t0.sdf

Formula	C₁₀H₁₆O₃
MW	184.23
InChIKey	XDXKSZVTGHYJAD-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.1667
PSA	54.37
MR	51.6818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.33302
PM7_Total_Energy_ev	-2330.91143
PM7_Electronic_Energy_ev	-13301.7915
PM7_Dipole_Debye	1.69672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	0.454
PM7_COSMO_Area_square_ang	224.89
PM7_COSMO_Volue_cubic_ang	251.94
PM7_Electron_Affinity_ev	-0.454
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	10.234
PM7_Global_Hardness_ev	5.117
PM7_Global_Softness_ev	0.19542700801250734
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.27925
PM7_Electrophilicity_ev	2.124640316591753
OPENEYE_Name	(~{E})-5-oxodec-7-enoic acid
SMILES	C(=CCC)CC(=O)CCCC(=O)O
Canonical_SMILES	CC/C=C/CC(=O)CCCC(=O)O
InChI	1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-4H,2,5-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-4H,2,5-8H2,1H3,(H,12,13)/b4-3+
AuxInfo	1/1/N:5,7,2,1,10,6,8,9,3,4,11,12,13/E:(12,13)/F:5,7,2,1,10,6,8,9,3,4,11,13,12/rA:29nCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2s5;s3;s4;s8s9;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.5,-.866,0;-1,1.7321,0;-5,1.7321,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-4,1.7321,0;-3,1.7321,0;-.5,2.5981,0;-5.5,2.5981,0;-5.5,.866,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2,1.2321,0;-2,2.2321,0;-4,2.2321,0;-4,1.2321,0;-3,1.2321,0;-3,2.2321,0;-6,.866,0;
Duplicates	ChEBI179849_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t0.sdf