CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179236 (95256)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey NARNRJNUUFXXBI-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 14

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 1

XLogP3 0

XLogP 5.42

logP 5.5115

PSA 54.37

MR 90.6118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.12281

PM7_Total_Energy_ev -3558.33025

PM7_Electronic_Energy_ev -24132.91633

PM7_Dipole_Debye 1.61011

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 412.55

PM7_COSMO_Volue_cubic_ang 427.52

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 10.859

PM7_Global_Hardness_ev 5.4295

PM7_Global_Softness_ev 0.18417902200939312

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.357375

PM7_Electrophilicity_ev 2.2124230822359334

OPENEYE_Name 4-oxooctadecanoic acid

SMILES C(=O)(CCC(=O)O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)CCC(=O)O

InChI 1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2-16H2,1H3,(H,20,21)

AuxInfo 1/1/N:3,7,9,11,13,15,17,18,16,14,12,10,8,5,4,6,1,2,19,20,21/E:(20,21)/F:3,7,9,11,13,15,17,18,16,14,12,10,8,5,4,6,1,2,19,21,20/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;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;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-1.5,-2.5981,0;-7,12.1244,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.25,-3.8971,0;

Duplicates ChEBI179236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179236.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	NARNRJNUUFXXBI-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	14
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	1
XLogP3	0
XLogP	5.42
logP	5.5115
PSA	54.37
MR	90.6118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.12281
PM7_Total_Energy_ev	-3558.33025
PM7_Electronic_Energy_ev	-24132.91633
PM7_Dipole_Debye	1.61011
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	412.55
PM7_COSMO_Volue_cubic_ang	427.52
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	10.859
PM7_Global_Hardness_ev	5.4295
PM7_Global_Softness_ev	0.18417902200939312
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.357375
PM7_Electrophilicity_ev	2.2124230822359334
OPENEYE_Name	4-oxooctadecanoic acid
SMILES	C(=O)(CCC(=O)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)CCC(=O)O
InChI	1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:3,7,9,11,13,15,17,18,16,14,12,10,8,5,4,6,1,2,19,20,21/E:(20,21)/F:3,7,9,11,13,15,17,18,16,14,12,10,8,5,4,6,1,2,19,21,20/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;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;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-1.5,-2.5981,0;-7,12.1244,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.25,-3.8971,0;
Duplicates	ChEBI179236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179236.sdf