CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179378 (95377)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey OZVVEWIXMUKFAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.4626

PSA 43.37

MR 56.865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.14965

PM7_Total_Energy_ev -2508.08673

PM7_Electronic_Energy_ev -14011.41152

PM7_Dipole_Debye 4.25444

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 274.52

PM7_COSMO_Volue_cubic_ang 274.82

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 10.628

PM7_Energy_Gap_ev 10.776

PM7_Global_Hardness_ev 5.388

PM7_Global_Softness_ev 0.1855976243504083

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.347

PM7_Electrophilicity_ev 2.5480326651818856

OPENEYE_Name formyl decanoate

SMILES C(=O)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC=O

InChI 1/C11H20O3/c1-2-3-4-5-6-7-8-9-11(13)14-10-12/h10H,2-9H2,1H3

InChI_3D 1S/C11H20O3/c1-2-3-4-5-6-7-8-9-11(13)14-10-12/h10H,2-9H2,1H3

AuxInfo 1/0/N:3,5,7,9,11,10,8,6,4,1,2,12,13,14/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9s10;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;0,-1.7321,0;9,-1.732,0;1,-1.7321,0;8,-1.732,0;2,-1.7321,0;7,-1.732,0;3,-1.7321,0;6,-1.732,0;4,-1.7321,0;5,-1.732,0;1,0,0;-.5,-2.5981,0;-.5,-.866,0;-.25,.433,0;9,-2.232,0;9,-1.232,0;9.5,-1.732,0;1,-2.2321,0;1,-1.2321,0;8,-1.232,0;8,-2.232,0;2,-2.2321,0;2,-1.2321,0;7,-1.232,0;7,-2.232,0;3,-2.2321,0;3,-1.2321,0;6,-1.232,0;6,-2.232,0;4,-2.2321,0;4,-1.2321,0;5,-1.232,0;5,-2.232,0;

Duplicates ChEBI179378

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179378.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179378.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179378.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	OZVVEWIXMUKFAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.4626
PSA	43.37
MR	56.865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.14965
PM7_Total_Energy_ev	-2508.08673
PM7_Electronic_Energy_ev	-14011.41152
PM7_Dipole_Debye	4.25444
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	274.52
PM7_COSMO_Volue_cubic_ang	274.82
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	10.628
PM7_Energy_Gap_ev	10.776
PM7_Global_Hardness_ev	5.388
PM7_Global_Softness_ev	0.1855976243504083
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.347
PM7_Electrophilicity_ev	2.5480326651818856
OPENEYE_Name	formyl decanoate
SMILES	C(=O)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC=O
InChI	1/C11H20O3/c1-2-3-4-5-6-7-8-9-11(13)14-10-12/h10H,2-9H2,1H3
InChI_3D	1S/C11H20O3/c1-2-3-4-5-6-7-8-9-11(13)14-10-12/h10H,2-9H2,1H3
AuxInfo	1/0/N:3,5,7,9,11,10,8,6,4,1,2,12,13,14/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9s10;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;0,-1.7321,0;9,-1.732,0;1,-1.7321,0;8,-1.732,0;2,-1.7321,0;7,-1.732,0;3,-1.7321,0;6,-1.732,0;4,-1.7321,0;5,-1.732,0;1,0,0;-.5,-2.5981,0;-.5,-.866,0;-.25,.433,0;9,-2.232,0;9,-1.232,0;9.5,-1.732,0;1,-2.2321,0;1,-1.2321,0;8,-1.232,0;8,-2.232,0;2,-2.2321,0;2,-1.2321,0;7,-1.232,0;7,-2.232,0;3,-2.2321,0;3,-1.2321,0;6,-1.232,0;6,-2.232,0;4,-2.2321,0;4,-1.2321,0;5,-1.232,0;5,-2.232,0;
Duplicates	ChEBI179378
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179378.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179378.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179378.sdf