CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34294_s0 (10838)

Formula C₁₇H₃₂O₃

MW 284.44

InChIKey KGJRSNOTKLROQM-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 4.9532

PSA 46.53

MR 86.2158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.20128

PM7_Total_Energy_ev -3407.01961

PM7_Electronic_Energy_ev -24787.68436

PM7_Dipole_Debye 2.11107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 374.86

PM7_COSMO_Volue_cubic_ang 414.45

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 10.459

PM7_Global_Hardness_ev 5.2295

PM7_Global_Softness_ev 0.19122287025528253

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.307375

PM7_Electrophilicity_ev 1.9581365570322211

OPENEYE_Name (~{Z},2~{R})-2-methoxyhexadec-6-enoic acid

SMILES C(=CCCCC(C(=O)O)OC)CCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CCCC[C@H](C(=O)O)OC

InChI 1/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/b12-11-/t16-/m1/s1

AuxInfo 1/1/N:4,5,8,11,13,15,14,12,9,6,1,2,7,10,16,17,3,18,19,20/E:(18,19)/F:4,5,8,11,13,15,14,12,9,6,1,2,7,10,16,17,3,19,18,20/rA:52cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12;s13s14;s10;s3s16;d3;s3;s5s17;s1;s2;s4;s4;s4;s5;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;s19;/rC:;-.5,-.866,0;2,-5.1962,0;-4.5,7.7942,0;-.2321,-5.3301,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1,-3.4641,0;1.5,-4.3301,0;1.5,-6.0622,0;3,-5.1962,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;.0179,-5.7631,0;-.4821,-4.8971,0;-.6651,-5.5801,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;3.25,-5.6292,0;

Duplicates ChEBI34294_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34294_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34294_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34294_s0.sdf

Formula	C₁₇H₃₂O₃
MW	284.44
InChIKey	KGJRSNOTKLROQM-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	4.9532
PSA	46.53
MR	86.2158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.20128
PM7_Total_Energy_ev	-3407.01961
PM7_Electronic_Energy_ev	-24787.68436
PM7_Dipole_Debye	2.11107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	374.86
PM7_COSMO_Volue_cubic_ang	414.45
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	10.459
PM7_Global_Hardness_ev	5.2295
PM7_Global_Softness_ev	0.19122287025528253
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.307375
PM7_Electrophilicity_ev	1.9581365570322211
OPENEYE_Name	(~{Z},2~{R})-2-methoxyhexadec-6-enoic acid
SMILES	C(=CCCCC(C(=O)O)OC)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCC[C@H](C(=O)O)OC
InChI	1/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/b12-11-/t16-/m1/s1
AuxInfo	1/1/N:4,5,8,11,13,15,14,12,9,6,1,2,7,10,16,17,3,18,19,20/E:(18,19)/F:4,5,8,11,13,15,14,12,9,6,1,2,7,10,16,17,3,19,18,20/rA:52cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12;s13s14;s10;s3s16;d3;s3;s5s17;s1;s2;s4;s4;s4;s5;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;s19;/rC:;-.5,-.866,0;2,-5.1962,0;-4.5,7.7942,0;-.2321,-5.3301,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1,-3.4641,0;1.5,-4.3301,0;1.5,-6.0622,0;3,-5.1962,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;.0179,-5.7631,0;-.4821,-4.8971,0;-.6651,-5.5801,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;3.25,-5.6292,0;
Duplicates	ChEBI34294_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34294_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34294_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34294_s0.sdf