CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184444_t0 (99159)

Formula C₁₃H₂₄O₃

MW 228.33

InChIKey ZOPNZCDKYMGXKU-YAQRNVERNA-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 10

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 3.7

logP 3.561

PSA 54.37

MR 66.5768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.93933

PM7_Total_Energy_ev -2808.42431

PM7_Electronic_Energy_ev -16971.4177

PM7_Dipole_Debye 3.06147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 311.77

PM7_COSMO_Volue_cubic_ang 317.22

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 2.4126999628666916

OPENEYE_Name 3-oxotridecanoic acid

SMILES C(=O)(CC(=O)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC(=O)CC(=O)O

InChI 1/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)

AuxInfo 1/1/N:3,6,8,10,12,13,11,9,7,5,4,1,2,14,15,16/E:(15,16)/F:3,6,8,10,12,13,11,9,7,5,4,1,2,14,16,15/rA:40nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11s12;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-1,-1.7321,0;-5,8.6603,0;-.5,-.866,0;-.5,.866,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-.75,-3.0311,0;

Duplicates ChEBI184444_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t0.sdf

Formula	C₁₃H₂₄O₃
MW	228.33
InChIKey	ZOPNZCDKYMGXKU-YAQRNVERNA-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	10
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	3.7
logP	3.561
PSA	54.37
MR	66.5768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.93933
PM7_Total_Energy_ev	-2808.42431
PM7_Electronic_Energy_ev	-16971.4177
PM7_Dipole_Debye	3.06147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	311.77
PM7_COSMO_Volue_cubic_ang	317.22
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	2.4126999628666916
OPENEYE_Name	3-oxotridecanoic acid
SMILES	C(=O)(CC(=O)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC(=O)CC(=O)O
InChI	1/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)
AuxInfo	1/1/N:3,6,8,10,12,13,11,9,7,5,4,1,2,14,15,16/E:(15,16)/F:3,6,8,10,12,13,11,9,7,5,4,1,2,14,16,15/rA:40nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11s12;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-1,-1.7321,0;-5,8.6603,0;-.5,-.866,0;-.5,.866,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-.75,-3.0311,0;
Duplicates	ChEBI184444_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t0.sdf