CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195354 (108472)

Formula C₁₅H₂₈O₂

MW 240.38

InChIKey LXVRCGCOYHKPCJ-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 13

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 0

XLogP3 0

XLogP 4.63

logP 4.9382

PSA 37.3

MR 75.5168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.37335

PM7_Total_Energy_ev -2812.55745

PM7_Electronic_Energy_ev -17889.32447

PM7_Dipole_Debye 1.67791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 342.5

PM7_COSMO_Volue_cubic_ang 354.78

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 10.472

PM7_Global_Hardness_ev 5.236

PM7_Global_Softness_ev 0.19098548510313215

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.309

PM7_Electrophilicity_ev 1.8799626623376624

OPENEYE_Name (~{Z})-pentadec-12-enoic acid

SMILES C(=CCCCCCCCCCCC(=O)O)CC

Canonical_SMILES CC/C=CCCCCCCCCCCC(=O)O

InChI 1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h3-4H,2,5-14H2,1H3,(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/h3-4H,2,5-14H2,1H3,(H,16,17)/b4-3-

AuxInfo 1/1/N:4,5,1,2,6,8,10,12,14,15,13,11,9,7,3,16,17/E:(16,17)/F:4,5,1,2,6,8,10,12,14,15,13,11,9,7,3,17,16/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13s14;d3;s3;s1;s2;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;s17;/rC:;-.5,-.866,0;5,-10.3923,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;.5,-2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;4.5,-11.2583,0;6,-10.3923,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;.933,-2.3481,0;.067,-2.8481,0;3.567,-8.9103,0;4.433,-8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;3.067,-8.0442,0;3.933,-7.5442,0;1.933,-4.0801,0;1.067,-4.5801,0;2.567,-7.1782,0;3.433,-6.6782,0;2.433,-4.9462,0;1.567,-5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;6.25,-10.8253,0;

Duplicates ChEBI195354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195354.sdf

Formula	C₁₅H₂₈O₂
MW	240.38
InChIKey	LXVRCGCOYHKPCJ-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	13
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	0
XLogP3	0
XLogP	4.63
logP	4.9382
PSA	37.3
MR	75.5168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.37335
PM7_Total_Energy_ev	-2812.55745
PM7_Electronic_Energy_ev	-17889.32447
PM7_Dipole_Debye	1.67791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	342.5
PM7_COSMO_Volue_cubic_ang	354.78
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	10.472
PM7_Global_Hardness_ev	5.236
PM7_Global_Softness_ev	0.19098548510313215
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.309
PM7_Electrophilicity_ev	1.8799626623376624
OPENEYE_Name	(~{Z})-pentadec-12-enoic acid
SMILES	C(=CCCCCCCCCCCC(=O)O)CC
Canonical_SMILES	CC/C=CCCCCCCCCCCC(=O)O
InChI	1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h3-4H,2,5-14H2,1H3,(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/h3-4H,2,5-14H2,1H3,(H,16,17)/b4-3-
AuxInfo	1/1/N:4,5,1,2,6,8,10,12,14,15,13,11,9,7,3,16,17/E:(16,17)/F:4,5,1,2,6,8,10,12,14,15,13,11,9,7,3,17,16/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13s14;d3;s3;s1;s2;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;s17;/rC:;-.5,-.866,0;5,-10.3923,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;.5,-2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;4.5,-11.2583,0;6,-10.3923,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;.933,-2.3481,0;.067,-2.8481,0;3.567,-8.9103,0;4.433,-8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;3.067,-8.0442,0;3.933,-7.5442,0;1.933,-4.0801,0;1.067,-4.5801,0;2.567,-7.1782,0;3.433,-6.6782,0;2.433,-4.9462,0;1.567,-5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;6.25,-10.8253,0;
Duplicates	ChEBI195354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195354.sdf