CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42504 (13137)

Formula C₁₅H₃₀O₂

MW 242.4

InChIKey WQEPLUUGTLDZJY-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 5.1622

PSA 37.3

MR 75.9908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.64988

PM7_Total_Energy_ev -2840.31946

PM7_Electronic_Energy_ev -18228.84783

PM7_Dipole_Debye 1.87927

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.978

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 350.44

PM7_COSMO_Volue_cubic_ang 357.58

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.978

PM7_Energy_Gap_ev 11.78

PM7_Global_Hardness_ev 5.89

PM7_Global_Softness_ev 0.1697792869269949

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.4725

PM7_Electrophilicity_ev 2.1976013582342953

OPENEYE_Name pentadecanoic acid

SMILES C(=O)(CCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O

InChI 1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

AuxInfo 1/1/N:2,4,6,8,10,12,14,15,13,11,9,7,5,3,1,16,17/E:(16,17)/F:2,4,6,8,10,12,14,15,13,11,9,7,5,3,1,17,16/rA:47nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;d1;s1;s2;s2;s2;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;s17;/rC:;-7,-12.1244,0;-.5,-.866,0;-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;-.5,.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;-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;-.25,1.299,0;

Duplicates ChEBI42504;ChEBI169232

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42504.sdf

Formula	C₁₅H₃₀O₂
MW	242.4
InChIKey	WQEPLUUGTLDZJY-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	5.1622
PSA	37.3
MR	75.9908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.64988
PM7_Total_Energy_ev	-2840.31946
PM7_Electronic_Energy_ev	-18228.84783
PM7_Dipole_Debye	1.87927
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.978
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	350.44
PM7_COSMO_Volue_cubic_ang	357.58
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.978
PM7_Energy_Gap_ev	11.78
PM7_Global_Hardness_ev	5.89
PM7_Global_Softness_ev	0.1697792869269949
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.4725
PM7_Electrophilicity_ev	2.1976013582342953
OPENEYE_Name	pentadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O
InChI	1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
AuxInfo	1/1/N:2,4,6,8,10,12,14,15,13,11,9,7,5,3,1,16,17/E:(16,17)/F:2,4,6,8,10,12,14,15,13,11,9,7,5,3,1,17,16/rA:47nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;d1;s1;s2;s2;s2;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;s17;/rC:;-7,-12.1244,0;-.5,-.866,0;-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;-.5,.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;-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;-.25,1.299,0;
Duplicates	ChEBI42504;ChEBI169232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42504.sdf