CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178697 (94804)

Formula C₁₉H₃₉NO₃

MW 329.52

InChIKey MZUNFYMZKTWADX-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.328

PSA 69.56

MR 98.7723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.38874

PM7_Total_Energy_ev -3934.38705

PM7_Electronic_Energy_ev -28606.41219

PM7_Dipole_Debye 6.55348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 1.764

PM7_COSMO_Area_square_ang 451.94

PM7_COSMO_Volue_cubic_ang 474.59

PM7_Electron_Affinity_ev -1.764

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 11.244

PM7_Global_Hardness_ev 5.622

PM7_Global_Softness_ev 0.17787264318747775

PM7_Chemical_Potential_ev -3.858

PM7_Electronigativity_ev 3.858

PM7_Back_Donation_Energy_ev -1.4055

PM7_Electrophilicity_ev 1.3237427961579509

OPENEYE_Name ~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]hexadecanamide

SMILES C(=O)(CCCCCCCCCCCCCCC)NC(CO)CO

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NC(CO)CO

InChI 1/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20-18(16-21)17-22/h18,21-22H,2-17H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20-18(16-21)17-22/h18,21-22H,2-17H2,1H3,(H,20,23)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,19,1,20,22,23,21/E:(16,17)(21,22)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;;s17s18;s1s19;d1;s17;s18;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;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/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;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-1.7321,2.7321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-1,.866,0;2.1651,.9821,0;-2.1651,2.4821,0;

Duplicates ChEBI178697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178697.sdf

Formula	C₁₉H₃₉NO₃
MW	329.52
InChIKey	MZUNFYMZKTWADX-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.328
PSA	69.56
MR	98.7723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.38874
PM7_Total_Energy_ev	-3934.38705
PM7_Electronic_Energy_ev	-28606.41219
PM7_Dipole_Debye	6.55348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	1.764
PM7_COSMO_Area_square_ang	451.94
PM7_COSMO_Volue_cubic_ang	474.59
PM7_Electron_Affinity_ev	-1.764
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	11.244
PM7_Global_Hardness_ev	5.622
PM7_Global_Softness_ev	0.17787264318747775
PM7_Chemical_Potential_ev	-3.858
PM7_Electronigativity_ev	3.858
PM7_Back_Donation_Energy_ev	-1.4055
PM7_Electrophilicity_ev	1.3237427961579509
OPENEYE_Name	~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]hexadecanamide
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(CO)CO
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NC(CO)CO
InChI	1/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20-18(16-21)17-22/h18,21-22H,2-17H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20-18(16-21)17-22/h18,21-22H,2-17H2,1H3,(H,20,23)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,19,1,20,22,23,21/E:(16,17)(21,22)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;;s17s18;s1s19;d1;s17;s18;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;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/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;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-1.7321,2.7321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-1,.866,0;2.1651,.9821,0;-2.1651,2.4821,0;
Duplicates	ChEBI178697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178697.sdf