CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189376 (103616)

Formula C₁₆H₃₂N₂O₂

MW 284.44

InChIKey MIESNBKWDLNVOP-VRGMUVNCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.3802

PSA 72.19

MR 84.9351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.3044

PM7_Total_Energy_ev -3362.88999

PM7_Electronic_Energy_ev -22963.85023

PM7_Dipole_Debye 4.58715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 387.99

PM7_COSMO_Volue_cubic_ang 405.51

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.779

PM7_Global_Hardness_ev 5.3895

PM7_Global_Softness_ev 0.18554596901382317

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.347375

PM7_Electrophilicity_ev 1.9737597411633732

OPENEYE_Name ~{N}-(2-amino-2-oxo-ethyl)tetradecanamide

SMILES C(=O)(CCCCCCCCCCCCC)NCC(=O)N

Canonical_SMILES CCCCCCCCCCCCCC(=O)NCC(=O)N

InChI 1/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-14-15(17)19/h2-14H2,1H3,(H2,17,19)(H,18,20)/f/h18H,17H2

InChI_3D 1S/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-14-15(17)19/h2-14H2,1H3,(H2,17,19)(H,18,20)

AuxInfo 1/1/N:3,6,8,10,12,14,16,15,13,11,9,7,4,5,2,1,17,18,20,19/F:m/rA:52nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2;s1s5;d1;d2;s3;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;s17;s17;s18;/rC:;.5,2.5981,0;-6.5,-11.2583,0;-.5,-.866,0;0,1.7321,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;0,3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.5,3.4641,0;.25,3.8971,0;-1,.866,0;

Duplicates ChEBI189376

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189376.sdf

Formula	C₁₆H₃₂N₂O₂
MW	284.44
InChIKey	MIESNBKWDLNVOP-VRGMUVNCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.3802
PSA	72.19
MR	84.9351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.3044
PM7_Total_Energy_ev	-3362.88999
PM7_Electronic_Energy_ev	-22963.85023
PM7_Dipole_Debye	4.58715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	387.99
PM7_COSMO_Volue_cubic_ang	405.51
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.779
PM7_Global_Hardness_ev	5.3895
PM7_Global_Softness_ev	0.18554596901382317
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.347375
PM7_Electrophilicity_ev	1.9737597411633732
OPENEYE_Name	~{N}-(2-amino-2-oxo-ethyl)tetradecanamide
SMILES	C(=O)(CCCCCCCCCCCCC)NCC(=O)N
Canonical_SMILES	CCCCCCCCCCCCCC(=O)NCC(=O)N
InChI	1/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-14-15(17)19/h2-14H2,1H3,(H2,17,19)(H,18,20)/f/h18H,17H2
InChI_3D	1S/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-14-15(17)19/h2-14H2,1H3,(H2,17,19)(H,18,20)
AuxInfo	1/1/N:3,6,8,10,12,14,16,15,13,11,9,7,4,5,2,1,17,18,20,19/F:m/rA:52nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s2;s1s5;d1;d2;s3;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;s17;s17;s18;/rC:;.5,2.5981,0;-6.5,-11.2583,0;-.5,-.866,0;0,1.7321,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;0,3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.5,3.4641,0;.25,3.8971,0;-1,.866,0;
Duplicates	ChEBI189376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189376.sdf