CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178688_s0 (94799)

Formula C₁₆H₃₀O₄

MW 286.41

InChIKey VGISDMZERQFDDQ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.7021

PSA 74.6

MR 82.1596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.96014

PM7_Total_Energy_ev -3553.27985

PM7_Electronic_Energy_ev -23265.02122

PM7_Dipole_Debye 3.5709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 380.78

PM7_COSMO_Volue_cubic_ang 396.79

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 10.75

PM7_Global_Hardness_ev 5.375

PM7_Global_Softness_ev 0.18604651162790697

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.34375

PM7_Electrophilicity_ev 2.105912930232558

OPENEYE_Name (10~{S})-10-hydroxy-16-oxo-hexadecanoic acid

SMILES C(=O)CCCCCC(CCCCCCCCC(=O)O)O

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

InChI 1/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h14-15,18H,1-13H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h14-15,18H,1-13H2,(H,19,20)/t15-/m0/s1

AuxInfo 1/1/N:10,9,11,8,7,5,13,12,6,3,15,14,4,1,16,2,17,20,18,19/E:(19,20)/F:10,9,11,8,7,5,13,12,6,3,15,14,4,1,16,2,17,20,19,18/rA:50cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s9;s10;s7;s11;s12;s13;s14s15;d1;d2;s2;s16;s1;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;s20;/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;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;1,0,0;-8.5,-12.9904,0;-7,-13.8564,0;-2.134,-5.6962,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-7.25,-14.2894,0;-1.701,-5.4462,0;

Duplicates ChEBI178688_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178688_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178688_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178688_s0.sdf

Formula	C₁₆H₃₀O₄
MW	286.41
InChIKey	VGISDMZERQFDDQ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.7021
PSA	74.6
MR	82.1596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.96014
PM7_Total_Energy_ev	-3553.27985
PM7_Electronic_Energy_ev	-23265.02122
PM7_Dipole_Debye	3.5709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	380.78
PM7_COSMO_Volue_cubic_ang	396.79
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	10.75
PM7_Global_Hardness_ev	5.375
PM7_Global_Softness_ev	0.18604651162790697
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.34375
PM7_Electrophilicity_ev	2.105912930232558
OPENEYE_Name	(10~{S})-10-hydroxy-16-oxo-hexadecanoic acid
SMILES	C(=O)CCCCCC(CCCCCCCCC(=O)O)O
Canonical_SMILES	O=CCCCCC[C@H](CCCCCCCCC(=O)O)O
InChI	1/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h14-15,18H,1-13H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h14-15,18H,1-13H2,(H,19,20)/t15-/m0/s1
AuxInfo	1/1/N:10,9,11,8,7,5,13,12,6,3,15,14,4,1,16,2,17,20,18,19/E:(19,20)/F:10,9,11,8,7,5,13,12,6,3,15,14,4,1,16,2,17,20,19,18/rA:50cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s9;s10;s7;s11;s12;s13;s14s15;d1;d2;s2;s16;s1;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;s20;/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;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;1,0,0;-8.5,-12.9904,0;-7,-13.8564,0;-2.134,-5.6962,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-7.25,-14.2894,0;-1.701,-5.4462,0;
Duplicates	ChEBI178688_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178688_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178688_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178688_s0.sdf