CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194446_s0 (107667)

Formula C₁₆H₃₁O₃

MW 271.42

InChIKey QUFMVAWAOYDYFV-VNQOKPIPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 4.5231

PSA 57.53

MR 81.9596

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.50953

PM7_Total_Energy_ev -3273.28415

PM7_Electronic_Energy_ev -22225.20379

PM7_Dipole_Debye 39.05718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.302

PM7_LUMO_Energy_ev 4.195

PM7_COSMO_Area_square_ang 371.47

PM7_COSMO_Volue_cubic_ang 390.88

PM7_Electron_Affinity_ev -4.195

PM7_Ionization_Energy_ev 4.302

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -0.0535

PM7_Electronigativity_ev 0.0535

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 0.0003368541838295869

OPENEYE_Name (10~{R})-10-hydroxyhexadecanoate

SMILES C(=O)(CCCCCCCCC(CCCCCC)O)[O-]

Canonical_SMILES CCCCCC[C@H](CCCCCCCCC(=O)O)O

InChI 1/C16H32O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/fC16H31O3/q-1

InChI_3D 1S/C16H32O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,9,11,7,12,13,5,14,15,3,16,1,19,17,18/E:(18,19)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s11;s12;s13;s14s15;s1;d1;s16;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;s16;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-3.634,-8.2942,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.933,-.616,0;-.067,-1.116,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-3.634,-8.7942,0;

Duplicates ChEBI194446_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194446_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194446_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194446_s0.sdf

Formula	C₁₆H₃₁O₃
MW	271.42
InChIKey	QUFMVAWAOYDYFV-VNQOKPIPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	4.5231
PSA	57.53
MR	81.9596
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.50953
PM7_Total_Energy_ev	-3273.28415
PM7_Electronic_Energy_ev	-22225.20379
PM7_Dipole_Debye	39.05718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.302
PM7_LUMO_Energy_ev	4.195
PM7_COSMO_Area_square_ang	371.47
PM7_COSMO_Volue_cubic_ang	390.88
PM7_Electron_Affinity_ev	-4.195
PM7_Ionization_Energy_ev	4.302
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-0.0535
PM7_Electronigativity_ev	0.0535
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	0.0003368541838295869
OPENEYE_Name	(10~{R})-10-hydroxyhexadecanoate
SMILES	C(=O)(CCCCCCCCC(CCCCCC)O)[O-]
Canonical_SMILES	CCCCCC[C@H](CCCCCCCCC(=O)O)O
InChI	1/C16H32O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/fC16H31O3/q-1
InChI_3D	1S/C16H32O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,9,11,7,12,13,5,14,15,3,16,1,19,17,18/E:(18,19)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s11;s12;s13;s14s15;s1;d1;s16;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;s16;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-3.634,-8.2942,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.933,-.616,0;-.067,-1.116,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-3.634,-8.7942,0;
Duplicates	ChEBI194446_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194446_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194446_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194446_s0.sdf