CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30820 (8955)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey JUCAMRNDACLKGY-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 16

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 6.24

logP 5.5115

PSA 54.37

MR 90.6118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.46126

PM7_Total_Energy_ev -3557.78136

PM7_Electronic_Energy_ev -24026.32677

PM7_Dipole_Debye 1.35765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 413.9

PM7_COSMO_Volue_cubic_ang 428.33

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 9.726

PM7_Global_Hardness_ev 4.863

PM7_Global_Softness_ev 0.20563438206868187

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -1.21575

PM7_Electrophilicity_ev 3.2763751799300844

OPENEYE_Name 2-oxooctadecanoic acid

SMILES C(=O)(C(=O)O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)C(=O)O

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

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

AuxInfo 1/1/N:3,5,7,9,11,13,15,17,18,16,14,12,10,8,6,4,1,2,19,20,21/E:(20,21)/F:3,5,7,9,11,13,15,17,18,16,14,12,10,8,6,4,1,2,19,21,20/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;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:;-.5,-.866,0;-8,13.8564,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-.25,-2.1651,0;

Duplicates ChEBI30820

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30820.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	JUCAMRNDACLKGY-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	16
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	6.24
logP	5.5115
PSA	54.37
MR	90.6118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.46126
PM7_Total_Energy_ev	-3557.78136
PM7_Electronic_Energy_ev	-24026.32677
PM7_Dipole_Debye	1.35765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	413.9
PM7_COSMO_Volue_cubic_ang	428.33
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	9.726
PM7_Global_Hardness_ev	4.863
PM7_Global_Softness_ev	0.20563438206868187
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-1.21575
PM7_Electrophilicity_ev	3.2763751799300844
OPENEYE_Name	2-oxooctadecanoic acid
SMILES	C(=O)(C(=O)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)C(=O)O
InChI	1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:3,5,7,9,11,13,15,17,18,16,14,12,10,8,6,4,1,2,19,20,21/E:(20,21)/F:3,5,7,9,11,13,15,17,18,16,14,12,10,8,6,4,1,2,19,21,20/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;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:;-.5,-.866,0;-8,13.8564,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-.25,-2.1651,0;
Duplicates	ChEBI30820
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30820.sdf