CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180100 (96030)

Formula C₁₃H₂₄O₃

MW 228.33

InChIKey LEKRPJLVVVFEIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 11

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 4.69

logP 4.2428

PSA 43.37

MR 66.479

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.12355

PM7_Total_Energy_ev -2808.00748

PM7_Electronic_Energy_ev -16758.21373

PM7_Dipole_Debye 4.25594

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 314.56

PM7_COSMO_Volue_cubic_ang 318.64

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 dodecanoate

SMILES C(=O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC=O

InChI 1/C13H24O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)16-12-14/h12H,2-11H2,1H3

InChI_3D 1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)16-12-14/h12H,2-11H2,1H3

AuxInfo 1/0/N:3,5,7,9,11,13,12,10,8,6,4,1,2,14,15,16/rA:40nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;0,-1.7321,0;11,-1.732,0;1,-1.7321,0;10,-1.732,0;2,-1.7321,0;9,-1.732,0;3,-1.7321,0;8,-1.732,0;4,-1.7321,0;7,-1.732,0;5,-1.732,0;6,-1.732,0;1,0,0;-.5,-2.5981,0;-.5,-.866,0;-.25,.433,0;11,-2.232,0;11,-1.232,0;11.5,-1.732,0;1,-2.2321,0;1,-1.2321,0;10,-1.232,0;10,-2.232,0;2,-2.2321,0;2,-1.2321,0;9,-1.232,0;9,-2.232,0;3,-2.2321,0;3,-1.2321,0;8,-1.232,0;8,-2.232,0;4,-2.2321,0;4,-1.2321,0;7,-1.232,0;7,-2.232,0;5,-2.232,0;5,-1.232,0;6,-1.232,0;6,-2.232,0;

Duplicates ChEBI180100

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180100.sdf

Formula	C₁₃H₂₄O₃
MW	228.33
InChIKey	LEKRPJLVVVFEIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	11
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	4.69
logP	4.2428
PSA	43.37
MR	66.479
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.12355
PM7_Total_Energy_ev	-2808.00748
PM7_Electronic_Energy_ev	-16758.21373
PM7_Dipole_Debye	4.25594
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	314.56
PM7_COSMO_Volue_cubic_ang	318.64
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 dodecanoate
SMILES	C(=O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC=O
InChI	1/C13H24O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)16-12-14/h12H,2-11H2,1H3
InChI_3D	1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)16-12-14/h12H,2-11H2,1H3
AuxInfo	1/0/N:3,5,7,9,11,13,12,10,8,6,4,1,2,14,15,16/rA:40nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;d1;d2;s1s2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;0,-1.7321,0;11,-1.732,0;1,-1.7321,0;10,-1.732,0;2,-1.7321,0;9,-1.732,0;3,-1.7321,0;8,-1.732,0;4,-1.7321,0;7,-1.732,0;5,-1.732,0;6,-1.732,0;1,0,0;-.5,-2.5981,0;-.5,-.866,0;-.25,.433,0;11,-2.232,0;11,-1.232,0;11.5,-1.732,0;1,-2.2321,0;1,-1.2321,0;10,-1.232,0;10,-2.232,0;2,-2.2321,0;2,-1.2321,0;9,-1.232,0;9,-2.232,0;3,-2.2321,0;3,-1.2321,0;8,-1.232,0;8,-2.232,0;4,-2.2321,0;4,-1.2321,0;7,-1.232,0;7,-2.232,0;5,-2.232,0;5,-1.232,0;6,-1.232,0;6,-2.232,0;
Duplicates	ChEBI180100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180100.sdf