CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180015 (95929)

Formula C₁₂H₂₂O₃

MW 214.3

InChIKey WTQMFERWXACENH-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 7

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 -177.04743

PM7_Total_Energy_ev -2658.51793

PM7_Electronic_Energy_ev -15443.0769

PM7_Dipole_Debye 4.67171

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.172

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 292.26

PM7_COSMO_Volue_cubic_ang 296.44

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 10.172

PM7_Energy_Gap_ev 10.84

PM7_Global_Hardness_ev 5.42

PM7_Global_Softness_ev 0.18450184501845018

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.355

PM7_Electrophilicity_ev 2.0831645756457564

OPENEYE_Name 5-oxododecanoic acid

SMILES C(=O)(CCCC(=O)O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)CCCC(=O)O

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

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

AuxInfo 1/1/N:3,7,10,12,11,9,8,5,4,6,1,2,13,14,15/E:(14,15)/F:3,7,10,12,11,9,8,5,4,6,1,2,13,15,14/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4s6;s5;s7;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:;-2,-3.4641,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-1.5,-2.5981,0;-3,5.1962,0;-1,-1.7321,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.75,-4.7631,0;

Duplicates ChEBI180015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180015.sdf

Formula	C₁₂H₂₂O₃
MW	214.3
InChIKey	WTQMFERWXACENH-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	7
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	-177.04743
PM7_Total_Energy_ev	-2658.51793
PM7_Electronic_Energy_ev	-15443.0769
PM7_Dipole_Debye	4.67171
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.172
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	292.26
PM7_COSMO_Volue_cubic_ang	296.44
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	10.172
PM7_Energy_Gap_ev	10.84
PM7_Global_Hardness_ev	5.42
PM7_Global_Softness_ev	0.18450184501845018
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.355
PM7_Electrophilicity_ev	2.0831645756457564
OPENEYE_Name	5-oxododecanoic acid
SMILES	C(=O)(CCCC(=O)O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CCCC(=O)O
InChI	1/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
AuxInfo	1/1/N:3,7,10,12,11,9,8,5,4,6,1,2,13,14,15/E:(14,15)/F:3,7,10,12,11,9,8,5,4,6,1,2,13,15,14/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4s6;s5;s7;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:;-2,-3.4641,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-1.5,-2.5981,0;-3,5.1962,0;-1,-1.7321,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.75,-4.7631,0;
Duplicates	ChEBI180015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180015.sdf