CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195245 (108406)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey NPNZIZYGFQAUKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 16

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 4.639

PSA 37.3

MR 80.3878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.93889

PM7_Total_Energy_ev -2989.29584

PM7_Electronic_Energy_ev -19529.65904

PM7_Dipole_Debye 4.73086

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev 0.603

PM7_COSMO_Area_square_ang 372.05

PM7_COSMO_Volue_cubic_ang 380.95

PM7_Electron_Affinity_ev -0.603

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.1188178013392855

OPENEYE_Name 16-hydroxyhexadecanal

SMILES C(=O)CCCCCCCCCCCCCCCO

Canonical_SMILES OCCCCCCCCCCCCCCCC=O

InChI 1/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2

InChI_3D 1S/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2

AuxInfo 1/0/N:8,9,7,10,6,11,5,12,4,13,3,14,2,15,1,16,17,18/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d1;s16;s1;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;s16;s18;/rC:;-.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;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;1,0,0;-8,-13.8564,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.75,-14.2894,0;

Duplicates ChEBI195245

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195245.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	NPNZIZYGFQAUKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	16
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	4.639
PSA	37.3
MR	80.3878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.93889
PM7_Total_Energy_ev	-2989.29584
PM7_Electronic_Energy_ev	-19529.65904
PM7_Dipole_Debye	4.73086
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	0.603
PM7_COSMO_Area_square_ang	372.05
PM7_COSMO_Volue_cubic_ang	380.95
PM7_Electron_Affinity_ev	-0.603
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.1188178013392855
OPENEYE_Name	16-hydroxyhexadecanal
SMILES	C(=O)CCCCCCCCCCCCCCCO
Canonical_SMILES	OCCCCCCCCCCCCCCCC=O
InChI	1/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2
InChI_3D	1S/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2
AuxInfo	1/0/N:8,9,7,10,6,11,5,12,4,13,3,14,2,15,1,16,17,18/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d1;s16;s1;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;s16;s18;/rC:;-.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;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;1,0,0;-8,-13.8564,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.75,-14.2894,0;
Duplicates	ChEBI195245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195245.sdf