CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195464_s0 (108535)

Formula C₁₆H₃₁O₄

MW 287.42

InChIKey USCKLMKAVSYTTA-DQXJAECUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.4939

PSA 77.76

MR 83.1214

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.98249

PM7_Total_Energy_ev -3568.74278

PM7_Electronic_Energy_ev -27748.81837

PM7_Dipole_Debye 16.5294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.949

PM7_LUMO_Energy_ev 4.813

PM7_COSMO_Area_square_ang 328.98

PM7_COSMO_Volue_cubic_ang 408.13

PM7_Electron_Affinity_ev -4.813

PM7_Ionization_Energy_ev 4.949

PM7_Energy_Gap_ev 9.762

PM7_Global_Hardness_ev 4.881

PM7_Global_Softness_ev 0.2048760499897562

PM7_Chemical_Potential_ev -0.068

PM7_Electronigativity_ev 0.068

PM7_Back_Donation_Energy_ev -1.22025

PM7_Electrophilicity_ev 0.00047367342757631634

OPENEYE_Name (9~{S},14~{R})-9,14-dihydroxyhexadecanoate

SMILES C(=O)(CCCCCCCC(CCCCC(CC)O)O)[O-]

Canonical_SMILES CC[C@H](CCCC[C@H](CCCCCCCC(=O)O)O)O

InChI 1/C16H32O4/c1-2-14(17)10-8-9-12-15(18)11-6-4-3-5-7-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/p-1/fC16H31O4/q-1

InChI_3D 1S/C16H32O4/c1-2-14(17)10-8-9-12-15(18)11-6-4-3-5-7-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15+/m1/s1

AuxInfo 1/1/N:2,4,7,8,6,9,5,10,11,12,13,14,3,15,16,1,19,20,17,18/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s8;;s10;s10;s9;s11;s4s12;s13s14;s1;d1;s15;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;s16;s19;s20;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,-9.5263,0;-5,-8.6603,0;-6,-10.3923,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-6.5,-11.2583,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-5.634,-11.7583,0;-4.866,-6.4282,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.933,-11.0083,0;-3.567,-7.1782,0;-5.634,-12.2583,0;-4.866,-5.9282,0;

Duplicates ChEBI195464_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195464_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195464_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195464_s0.sdf

Formula	C₁₆H₃₁O₄
MW	287.42
InChIKey	USCKLMKAVSYTTA-DQXJAECUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.4939
PSA	77.76
MR	83.1214
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.98249
PM7_Total_Energy_ev	-3568.74278
PM7_Electronic_Energy_ev	-27748.81837
PM7_Dipole_Debye	16.5294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.949
PM7_LUMO_Energy_ev	4.813
PM7_COSMO_Area_square_ang	328.98
PM7_COSMO_Volue_cubic_ang	408.13
PM7_Electron_Affinity_ev	-4.813
PM7_Ionization_Energy_ev	4.949
PM7_Energy_Gap_ev	9.762
PM7_Global_Hardness_ev	4.881
PM7_Global_Softness_ev	0.2048760499897562
PM7_Chemical_Potential_ev	-0.068
PM7_Electronigativity_ev	0.068
PM7_Back_Donation_Energy_ev	-1.22025
PM7_Electrophilicity_ev	0.00047367342757631634
OPENEYE_Name	(9~{S},14~{R})-9,14-dihydroxyhexadecanoate
SMILES	C(=O)(CCCCCCCC(CCCCC(CC)O)O)[O-]
Canonical_SMILES	CC[C@H](CCCC[C@H](CCCCCCCC(=O)O)O)O
InChI	1/C16H32O4/c1-2-14(17)10-8-9-12-15(18)11-6-4-3-5-7-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/p-1/fC16H31O4/q-1
InChI_3D	1S/C16H32O4/c1-2-14(17)10-8-9-12-15(18)11-6-4-3-5-7-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15+/m1/s1
AuxInfo	1/1/N:2,4,7,8,6,9,5,10,11,12,13,14,3,15,16,1,19,20,17,18/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s8;;s10;s10;s9;s11;s4s12;s13s14;s1;d1;s15;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;s16;s19;s20;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,-9.5263,0;-5,-8.6603,0;-6,-10.3923,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-6.5,-11.2583,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-5.634,-11.7583,0;-4.866,-6.4282,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.933,-11.0083,0;-3.567,-7.1782,0;-5.634,-12.2583,0;-4.866,-5.9282,0;
Duplicates	ChEBI195464_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195464_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195464_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195464_s0.sdf