CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187169 (101611)

Formula C₁₅H₂₈O₂

MW 240.38

InChIKey CAHZYAQCDBBLER-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

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 5.11

logP 4.9382

PSA 37.3

MR 75.5168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.48398

PM7_Total_Energy_ev -2812.44162

PM7_Electronic_Energy_ev -17737.01277

PM7_Dipole_Debye 1.62466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 346.03

PM7_COSMO_Volue_cubic_ang 354.86

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 10.927

PM7_Global_Hardness_ev 5.4635

PM7_Global_Softness_ev 0.18303285439736433

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.365875

PM7_Electrophilicity_ev 1.9945906699002471

OPENEYE_Name pentadec-14-enoic acid

SMILES C=CCCCCCCCCCCCCC(=O)O

Canonical_SMILES C=CCCCCCCCCCCCCC(=O)O

InChI 1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17)

AuxInfo 1/1/N:1,2,4,6,8,10,12,14,15,13,11,9,7,5,3,16,17/E:(16,17)/F:1,2,4,6,8,10,12,14,15,13,11,9,7,5,3,17,16/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;d3;s3;s1;s1;s2;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:;1,0,0;7.5,11.2583,0;1.5,.866,0;7,10.3923,0;2,1.7321,0;6.5,9.5263,0;2.5,2.5981,0;6,8.6603,0;3,3.4641,0;5.5,7.7942,0;3.5,4.3301,0;5,6.9282,0;4,5.1962,0;4.5,6.0622,0;8.5,11.2583,0;7,12.1244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;7.433,10.1423,0;6.567,10.6423,0;1.567,1.9821,0;2.433,1.4821,0;6.933,9.2763,0;6.067,9.7763,0;2.067,2.8481,0;2.933,2.3481,0;6.433,8.4103,0;5.567,8.9103,0;2.567,3.7141,0;3.433,3.2141,0;5.933,7.5442,0;5.067,8.0442,0;3.067,4.5801,0;3.933,4.0801,0;5.433,6.6782,0;4.567,7.1782,0;3.567,5.4462,0;4.433,4.9462,0;4.933,5.8122,0;4.067,6.3122,0;7.25,12.5574,0;

Duplicates ChEBI187169

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187169.sdf

Formula	C₁₅H₂₈O₂
MW	240.38
InChIKey	CAHZYAQCDBBLER-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
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	5.11
logP	4.9382
PSA	37.3
MR	75.5168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.48398
PM7_Total_Energy_ev	-2812.44162
PM7_Electronic_Energy_ev	-17737.01277
PM7_Dipole_Debye	1.62466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	346.03
PM7_COSMO_Volue_cubic_ang	354.86
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	10.927
PM7_Global_Hardness_ev	5.4635
PM7_Global_Softness_ev	0.18303285439736433
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.365875
PM7_Electrophilicity_ev	1.9945906699002471
OPENEYE_Name	pentadec-14-enoic acid
SMILES	C=CCCCCCCCCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCCCCCCCCC(=O)O
InChI	1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17)
AuxInfo	1/1/N:1,2,4,6,8,10,12,14,15,13,11,9,7,5,3,16,17/E:(16,17)/F:1,2,4,6,8,10,12,14,15,13,11,9,7,5,3,17,16/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;d3;s3;s1;s1;s2;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:;1,0,0;7.5,11.2583,0;1.5,.866,0;7,10.3923,0;2,1.7321,0;6.5,9.5263,0;2.5,2.5981,0;6,8.6603,0;3,3.4641,0;5.5,7.7942,0;3.5,4.3301,0;5,6.9282,0;4,5.1962,0;4.5,6.0622,0;8.5,11.2583,0;7,12.1244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;7.433,10.1423,0;6.567,10.6423,0;1.567,1.9821,0;2.433,1.4821,0;6.933,9.2763,0;6.067,9.7763,0;2.067,2.8481,0;2.933,2.3481,0;6.433,8.4103,0;5.567,8.9103,0;2.567,3.7141,0;3.433,3.2141,0;5.933,7.5442,0;5.067,8.0442,0;3.067,4.5801,0;3.933,4.0801,0;5.433,6.6782,0;4.567,7.1782,0;3.567,5.4462,0;4.433,4.9462,0;4.933,5.8122,0;4.067,6.3122,0;7.25,12.5574,0;
Duplicates	ChEBI187169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187169.sdf