CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180014 (95928)

Formula C₁₂H₂₂O₃

MW 214.3

InChIKey OTELGGYNGCBJGP-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 9

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 2.6

logP 3.1709

PSA 54.37

MR 61.7698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.0986

PM7_Total_Energy_ev -2658.60871

PM7_Electronic_Energy_ev -15240.65269

PM7_Dipole_Debye 4.87197

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 294

PM7_COSMO_Volue_cubic_ang 296.91

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 10.914

PM7_Global_Hardness_ev 5.457

PM7_Global_Softness_ev 0.1832508704416346

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.36425

PM7_Electrophilicity_ev 2.012824720542423

OPENEYE_Name 11-oxododecanoic acid

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

Canonical_SMILES CC(=O)CCCCCCCCCC(=O)O

InChI 1/C12H22O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H22O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H2,1H3,(H,14,15)

AuxInfo 1/1/N:3,12,10,11,8,9,6,7,4,5,1,2,13,14,15/E:(14,15)/F:3,12,10,11,8,9,6,7,4,5,1,2,13,15,14/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10s11;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-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;-4.5,9.5263,0;-6,8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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;-6.25,9.0933,0;

Duplicates ChEBI180014

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180014.sdf

Formula	C₁₂H₂₂O₃
MW	214.3
InChIKey	OTELGGYNGCBJGP-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	9
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	2.6
logP	3.1709
PSA	54.37
MR	61.7698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.0986
PM7_Total_Energy_ev	-2658.60871
PM7_Electronic_Energy_ev	-15240.65269
PM7_Dipole_Debye	4.87197
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	294
PM7_COSMO_Volue_cubic_ang	296.91
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	10.914
PM7_Global_Hardness_ev	5.457
PM7_Global_Softness_ev	0.1832508704416346
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.36425
PM7_Electrophilicity_ev	2.012824720542423
OPENEYE_Name	11-oxododecanoic acid
SMILES	C(=O)(C)CCCCCCCCCC(=O)O
Canonical_SMILES	CC(=O)CCCCCCCCCC(=O)O
InChI	1/C12H22O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H22O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H2,1H3,(H,14,15)
AuxInfo	1/1/N:3,12,10,11,8,9,6,7,4,5,1,2,13,14,15/E:(14,15)/F:3,12,10,11,8,9,6,7,4,5,1,2,13,15,14/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10s11;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-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;-4.5,9.5263,0;-6,8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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;-6.25,9.0933,0;
Duplicates	ChEBI180014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180014.sdf