CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180095 (96026)

Formula C₁₄H₂₆O₃

MW 242.36

InChIKey CDYSHNKYPKNGES-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 13

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 3.45

logP 3.9511

PSA 54.37

MR 71.3838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.73239

PM7_Total_Energy_ev -2958.46956

PM7_Electronic_Energy_ev -18261.68926

PM7_Dipole_Debye 4.73014

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev 0.747

PM7_COSMO_Area_square_ang 332.39

PM7_COSMO_Volue_cubic_ang 340.11

PM7_Electron_Affinity_ev -0.747

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 10.834

PM7_Global_Hardness_ev 5.417

PM7_Global_Softness_ev 0.1846040243677312

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.35425

PM7_Electrophilicity_ev 2.0130053535167067

OPENEYE_Name 7-oxotetradecanoic acid

SMILES C(=O)(CCCCCC(=O)O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)CCCCCC(=O)O

InChI 1/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h2-12H2,1H3,(H,16,17)

AuxInfo 1/1/N:3,7,11,14,13,12,9,8,10,5,4,6,1,2,15,16,17/E:(16,17)/F:3,7,11,14,13,12,9,8,10,5,4,6,1,2,15,17,16/rA:43nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8s10;s9;s11s13;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;s14;s14;s17;/rC:;-3,-5.1962,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-3,5.1962,0;-1,-1.7321,0;-1,1.7321,0;-2,-3.4641,0;-2.5,4.3301,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-4,-5.1962,0;-2.5,-6.0622,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-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;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.75,-6.4952,0;

Duplicates ChEBI180095

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180095.sdf

Formula	C₁₄H₂₆O₃
MW	242.36
InChIKey	CDYSHNKYPKNGES-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	13
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	3.45
logP	3.9511
PSA	54.37
MR	71.3838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.73239
PM7_Total_Energy_ev	-2958.46956
PM7_Electronic_Energy_ev	-18261.68926
PM7_Dipole_Debye	4.73014
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	0.747
PM7_COSMO_Area_square_ang	332.39
PM7_COSMO_Volue_cubic_ang	340.11
PM7_Electron_Affinity_ev	-0.747
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	10.834
PM7_Global_Hardness_ev	5.417
PM7_Global_Softness_ev	0.1846040243677312
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.35425
PM7_Electrophilicity_ev	2.0130053535167067
OPENEYE_Name	7-oxotetradecanoic acid
SMILES	C(=O)(CCCCCC(=O)O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CCCCCC(=O)O
InChI	1/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h2-12H2,1H3,(H,16,17)
AuxInfo	1/1/N:3,7,11,14,13,12,9,8,10,5,4,6,1,2,15,16,17/E:(16,17)/F:3,7,11,14,13,12,9,8,10,5,4,6,1,2,15,17,16/rA:43nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8s10;s9;s11s13;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;s14;s14;s17;/rC:;-3,-5.1962,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-3,5.1962,0;-1,-1.7321,0;-1,1.7321,0;-2,-3.4641,0;-2.5,4.3301,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-4,-5.1962,0;-2.5,-6.0622,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-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;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.75,-6.4952,0;
Duplicates	ChEBI180095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180095.sdf