CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179228 (95248)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey DXSQWDXMGNYMDL-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 16

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 1

XLogP3 0

XLogP 5.18

logP 5.3674

PSA 54.37

MR 90.6118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.88676

PM7_Total_Energy_ev -3558.30503

PM7_Electronic_Energy_ev -24637.70196

PM7_Dipole_Debye 3.52294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 406.97

PM7_COSMO_Volue_cubic_ang 428.11

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 10.807

PM7_Global_Hardness_ev 5.4035

PM7_Global_Softness_ev 0.18506523549551218

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.350875

PM7_Electrophilicity_ev 1.9371888822059775

OPENEYE_Name 16-methyl-10-oxo-heptadecanoic acid

SMILES C(=O)(CCCCCCCCC(=O)O)CCCCCC(C)C

Canonical_SMILES CC(CCCCCC(=O)CCCCCCCCC(=O)O)C

InChI 1/C18H34O3/c1-16(2)12-8-7-10-14-17(19)13-9-5-3-4-6-11-15-18(20)21/h16H,3-15H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O3/c1-16(2)12-8-7-10-14-17(19)13-9-5-3-4-6-11-15-18(20)21/h16H,3-15H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:3,4,14,15,11,13,12,16,8,9,10,17,5,6,7,18,1,2,19,20,21/E:(1,2)(20,21)/F:3,4,14,15,11,13,12,16,8,9,10,17,5,6,7,18,1,2,19,21,20/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;s16;s3s4s17;d1;d2;s2;s3;s3;s3;s4;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;s21;/rC:;-4.5,-7.7942,0;-3.866,4.6962,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-4,-6.9282,0;-1,-1.7321,0;-1,1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;1,0,0;-5.5,-7.7942,0;-4,-8.6603,0;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-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;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-4.25,-9.0933,0;

Duplicates ChEBI179228

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179228.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	DXSQWDXMGNYMDL-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	16
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	1
XLogP3	0
XLogP	5.18
logP	5.3674
PSA	54.37
MR	90.6118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.88676
PM7_Total_Energy_ev	-3558.30503
PM7_Electronic_Energy_ev	-24637.70196
PM7_Dipole_Debye	3.52294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	406.97
PM7_COSMO_Volue_cubic_ang	428.11
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	10.807
PM7_Global_Hardness_ev	5.4035
PM7_Global_Softness_ev	0.18506523549551218
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.350875
PM7_Electrophilicity_ev	1.9371888822059775
OPENEYE_Name	16-methyl-10-oxo-heptadecanoic acid
SMILES	C(=O)(CCCCCCCCC(=O)O)CCCCCC(C)C
Canonical_SMILES	CC(CCCCCC(=O)CCCCCCCCC(=O)O)C
InChI	1/C18H34O3/c1-16(2)12-8-7-10-14-17(19)13-9-5-3-4-6-11-15-18(20)21/h16H,3-15H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-16(2)12-8-7-10-14-17(19)13-9-5-3-4-6-11-15-18(20)21/h16H,3-15H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:3,4,14,15,11,13,12,16,8,9,10,17,5,6,7,18,1,2,19,20,21/E:(1,2)(20,21)/F:3,4,14,15,11,13,12,16,8,9,10,17,5,6,7,18,1,2,19,21,20/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;s16;s3s4s17;d1;d2;s2;s3;s3;s3;s4;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;s21;/rC:;-4.5,-7.7942,0;-3.866,4.6962,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-4,-6.9282,0;-1,-1.7321,0;-1,1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;1,0,0;-5.5,-7.7942,0;-4,-8.6603,0;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-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;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-4.25,-9.0933,0;
Duplicates	ChEBI179228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179228.sdf