CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180013 (95927)

Formula C₁₂H₂₂O₃

MW 214.3

InChIKey HJMCWLADNPBBMN-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 8

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 2.46

logP 3.1709

PSA 54.37

MR 61.7698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.17349

PM7_Total_Energy_ev -2658.56681

PM7_Electronic_Energy_ev -15437.62641

PM7_Dipole_Debye 1.60564

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev 0.529

PM7_COSMO_Area_square_ang 292.03

PM7_COSMO_Volue_cubic_ang 296.02

PM7_Electron_Affinity_ev -0.529

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 10.859

PM7_Global_Hardness_ev 5.4295

PM7_Global_Softness_ev 0.18417902200939312

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.357375

PM7_Electrophilicity_ev 2.211520420849065

OPENEYE_Name 4-oxododecanoic acid

SMILES C(=O)(CCC(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCC(=O)CCC(=O)O

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

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

AuxInfo 1/1/N:3,7,9,11,12,10,8,5,4,6,1,2,13,14,15/E:(14,15)/F:3,7,9,11,12,10,8,5,4,6,1,2,13,15,14/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;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:;-1.5,-2.5981,0;-4,6.9282,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.25,-3.8971,0;

Duplicates ChEBI180013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180013.sdf

Formula	C₁₂H₂₂O₃
MW	214.3
InChIKey	HJMCWLADNPBBMN-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	8
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	2.46
logP	3.1709
PSA	54.37
MR	61.7698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.17349
PM7_Total_Energy_ev	-2658.56681
PM7_Electronic_Energy_ev	-15437.62641
PM7_Dipole_Debye	1.60564
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	0.529
PM7_COSMO_Area_square_ang	292.03
PM7_COSMO_Volue_cubic_ang	296.02
PM7_Electron_Affinity_ev	-0.529
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	10.859
PM7_Global_Hardness_ev	5.4295
PM7_Global_Softness_ev	0.18417902200939312
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.357375
PM7_Electrophilicity_ev	2.211520420849065
OPENEYE_Name	4-oxododecanoic acid
SMILES	C(=O)(CCC(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCC(=O)CCC(=O)O
InChI	1/C12H22O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h2-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H22O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h2-10H2,1H3,(H,14,15)
AuxInfo	1/1/N:3,7,9,11,12,10,8,5,4,6,1,2,13,14,15/E:(14,15)/F:3,7,9,11,12,10,8,5,4,6,1,2,13,15,14/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;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:;-1.5,-2.5981,0;-4,6.9282,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.25,-3.8971,0;
Duplicates	ChEBI180013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180013.sdf