CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187386_s0 (101814)

Formula C₁₆H₃₂O₅

MW 304.43

InChIKey IJBFCIWULVHRPT-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 19

Unbranched_Chain 13

Chiral_Centers 1

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 3.52

logP 2.8139

PSA 97.99

MR 84.2832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.87587

PM7_Total_Energy_ev -3875.89653

PM7_Electronic_Energy_ev -25533.27199

PM7_Dipole_Debye 3.36487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.884

PM7_LUMO_Energy_ev 0.379

PM7_COSMO_Area_square_ang 396.37

PM7_COSMO_Volue_cubic_ang 412.37

PM7_Electron_Affinity_ev -0.379

PM7_Ionization_Energy_ev 10.884

PM7_Energy_Gap_ev 11.263

PM7_Global_Hardness_ev 5.6315

PM7_Global_Softness_ev 0.17757258279321672

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.407875

PM7_Electrophilicity_ev 2.4495033516825004

OPENEYE_Name (2~{S})-2,16,16-trihydroxyhexadecanoic acid

SMILES C(=O)(C(CCCCCCCCCCCCCC(O)O)O)O

Canonical_SMILES OC(CCCCCCCCCCCCC[C@@H](C(=O)O)O)O

InChI 1/C16H32O5/c17-14(16(20)21)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h14-15,17-19H,1-13H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H32O5/c17-14(16(20)21)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h14-15,17-19H,1-13H2,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,19,20,21,17,18/E:(18,19)(20,21)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,19,20,21,18,17/E:(18,19)/rA:53cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;d1;s1;s15;s16;s16;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;s18;s19;s20;s21;/rC:;-4,-6.9282,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-3,-5.1962,0;-5,-8.6603,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-2,-3.4641,0;-6,-10.3923,0;-1.5,-2.5981,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,-12.1244,0;-.5,-.866,0;-7.5,-12.9904,0;1,0,0;-.5,.866,0;.366,-1.366,0;-6.634,-13.4904,0;-8.366,-12.4904,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.933,-.616,0;-7.75,-13.4234,0;-.25,1.299,0;.799,-1.116,0;-6.634,-13.9904,0;-8.799,-12.7404,0;

Duplicates ChEBI187386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187386_s0.sdf

Formula	C₁₆H₃₂O₅
MW	304.43
InChIKey	IJBFCIWULVHRPT-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	19
Unbranched_Chain	13
Chiral_Centers	1
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	3.52
logP	2.8139
PSA	97.99
MR	84.2832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.87587
PM7_Total_Energy_ev	-3875.89653
PM7_Electronic_Energy_ev	-25533.27199
PM7_Dipole_Debye	3.36487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.884
PM7_LUMO_Energy_ev	0.379
PM7_COSMO_Area_square_ang	396.37
PM7_COSMO_Volue_cubic_ang	412.37
PM7_Electron_Affinity_ev	-0.379
PM7_Ionization_Energy_ev	10.884
PM7_Energy_Gap_ev	11.263
PM7_Global_Hardness_ev	5.6315
PM7_Global_Softness_ev	0.17757258279321672
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.407875
PM7_Electrophilicity_ev	2.4495033516825004
OPENEYE_Name	(2~{S})-2,16,16-trihydroxyhexadecanoic acid
SMILES	C(=O)(C(CCCCCCCCCCCCCC(O)O)O)O
Canonical_SMILES	OC(CCCCCCCCCCCCC[C@@H](C(=O)O)O)O
InChI	1/C16H32O5/c17-14(16(20)21)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h14-15,17-19H,1-13H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H32O5/c17-14(16(20)21)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h14-15,17-19H,1-13H2,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,19,20,21,17,18/E:(18,19)(20,21)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,19,20,21,18,17/E:(18,19)/rA:53cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;d1;s1;s15;s16;s16;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;s18;s19;s20;s21;/rC:;-4,-6.9282,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-3,-5.1962,0;-5,-8.6603,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-2,-3.4641,0;-6,-10.3923,0;-1.5,-2.5981,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,-12.1244,0;-.5,-.866,0;-7.5,-12.9904,0;1,0,0;-.5,.866,0;.366,-1.366,0;-6.634,-13.4904,0;-8.366,-12.4904,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.933,-.616,0;-7.75,-13.4234,0;-.25,1.299,0;.799,-1.116,0;-6.634,-13.9904,0;-8.799,-12.7404,0;
Duplicates	ChEBI187386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187386_s0.sdf