CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187851_s0 (102250)

Formula C₁₆H₃₂O₅

MW 304.43

InChIKey SVZYWAXPIAVKCO-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.4647

PSA 97.99

MR 84.2832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.77904

PM7_Total_Energy_ev -3875.9935

PM7_Electronic_Energy_ev -26635.92368

PM7_Dipole_Debye 3.89251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev 0.724

PM7_COSMO_Area_square_ang 385.64

PM7_COSMO_Volue_cubic_ang 418.28

PM7_Electron_Affinity_ev -0.724

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 11.069

PM7_Global_Hardness_ev 5.5345

PM7_Global_Softness_ev 0.18068479537446924

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.383625

PM7_Electrophilicity_ev 2.090605316650104

OPENEYE_Name (10~{R},12~{S},15~{S})-10,12,15-trihydroxyhexadecanoic acid

SMILES C(=O)(CCCCCCCCC(CC(CCC(C)O)O)O)O

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

InChI 1/C16H32O5/c1-13(17)10-11-15(19)12-14(18)8-6-4-2-3-5-7-9-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H32O5/c1-13(17)10-11-15(19)12-14(18)8-6-4-2-3-5-7-9-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/t13-,14+,15-/m0/s1

AuxInfo 1/1/N:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,1,19,20,21,17,18/E:(20,21)/F:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,1,19,20,21,18,17/rA:53cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;;s11;;s2s11;s10s13;s12s13;d1;s1;s14;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;s15;s16;s18;s19;s20;s21;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-6.5,-11.2583,0;-6,-10.3923,0;-5,-8.6603,0;-7,-12.1244,0;-4.5,-7.7942,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-6.134,-12.6244,0;-5.366,-7.2942,0;-4.634,-10.0263,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.433,-11.8744,0;-4.067,-8.0442,0;-5.933,-9.2763,0;-.25,1.299,0;-6.134,-13.1244,0;-5.366,-6.7942,0;-4.634,-10.5263,0;

Duplicates ChEBI187851_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187851_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187851_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187851_s0.sdf

Formula	C₁₆H₃₂O₅
MW	304.43
InChIKey	SVZYWAXPIAVKCO-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.4647
PSA	97.99
MR	84.2832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.77904
PM7_Total_Energy_ev	-3875.9935
PM7_Electronic_Energy_ev	-26635.92368
PM7_Dipole_Debye	3.89251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	0.724
PM7_COSMO_Area_square_ang	385.64
PM7_COSMO_Volue_cubic_ang	418.28
PM7_Electron_Affinity_ev	-0.724
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	11.069
PM7_Global_Hardness_ev	5.5345
PM7_Global_Softness_ev	0.18068479537446924
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.383625
PM7_Electrophilicity_ev	2.090605316650104
OPENEYE_Name	(10~{R},12~{S},15~{S})-10,12,15-trihydroxyhexadecanoic acid
SMILES	C(=O)(CCCCCCCCC(CC(CCC(C)O)O)O)O
Canonical_SMILES	O[C@@H](C[C@H](CC[C@@H](O)C)O)CCCCCCCCC(=O)O
InChI	1/C16H32O5/c1-13(17)10-11-15(19)12-14(18)8-6-4-2-3-5-7-9-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H32O5/c1-13(17)10-11-15(19)12-14(18)8-6-4-2-3-5-7-9-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/t13-,14+,15-/m0/s1
AuxInfo	1/1/N:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,1,19,20,21,17,18/E:(20,21)/F:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,1,19,20,21,18,17/rA:53cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;;s11;;s2s11;s10s13;s12s13;d1;s1;s14;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;s15;s16;s18;s19;s20;s21;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-6.5,-11.2583,0;-6,-10.3923,0;-5,-8.6603,0;-7,-12.1244,0;-4.5,-7.7942,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-6.134,-12.6244,0;-5.366,-7.2942,0;-4.634,-10.0263,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.433,-11.8744,0;-4.067,-8.0442,0;-5.933,-9.2763,0;-.25,1.299,0;-6.134,-13.1244,0;-5.366,-6.7942,0;-4.634,-10.5263,0;
Duplicates	ChEBI187851_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187851_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187851_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187851_s0.sdf