CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186346 (2528196)

Formula C₁₈H₃₂N₂O₂

MW 308.46

InChIKey HAZNXFIPUPFDGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.07198

PSA 53.33

MR 92.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.88206

PM7_Total_Energy_ev -3605.79388

PM7_Electronic_Energy_ev -25544.578

PM7_Dipole_Debye 6.33429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 420.92

PM7_COSMO_Volue_cubic_ang 438.59

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 9.778

PM7_Global_Hardness_ev 4.889

PM7_Global_Softness_ev 0.2045408058907752

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.22225

PM7_Electrophilicity_ev 2.6454690120679074

OPENEYE_Name ~{N}-(cyanomethyl)-~{N}-(2-undecoxyethyl)prop-2-enamide

SMILES C(#N)CN(C(=O)C=C)CCOCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCOCCN(C(=O)C=C)CC#N

InChI 1/C18H32N2O2/c1-3-5-6-7-8-9-10-11-12-16-22-17-15-20(14-13-19)18(21)4-2/h4H,2-3,5-12,14-17H2,1H3

InChI_3D 1S/C18H32N2O2/c1-3-5-6-7-8-9-10-11-12-16-22-17-15-20(14-13-19)18(21)4-2/h4H,2-3,5-12,14-17H2,1H3

AuxInfo 1/0/N:5,2,7,3,8,9,10,11,12,13,14,15,1,6,16,17,18,4,19,20,21,22/rA:54nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;;s15;s16;t1;s4s6s16;d4;s17s18;s2;s2;s3;s5;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;/rC:;4,-1.7321,0;3.5,-.866,0;2.5,-.866,0;9,12.1244,0;1,0,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.5,6.0622,0;5,5.1962,0;4.5,4.3301,0;2.5,.866,0;4,3.4641,0;3,1.7321,0;-1,0,0;2,0,0;2,-1.7321,0;3.5,2.5981,0;3.75,-2.1651,0;4.5,-1.7321,0;3.75,-.433,0;8.567,12.3744,0;9.433,11.8744,0;9.25,12.5574,0;1,.5,0;1,-.5,0;8.933,11.0083,0;8.067,11.5083,0;8.433,10.1423,0;7.567,10.6423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;5.567,7.1782,0;5.933,5.8122,0;5.067,6.3122,0;5.433,4.9462,0;4.567,5.4462,0;4.933,4.0801,0;4.067,4.5801,0;2.933,.616,0;2.067,1.116,0;4.433,3.2141,0;3.567,3.7141,0;2.567,1.9821,0;3.433,1.4821,0;

Duplicates CHEMBL5186346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186346.sdf

Formula	C₁₈H₃₂N₂O₂
MW	308.46
InChIKey	HAZNXFIPUPFDGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.07198
PSA	53.33
MR	92.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.88206
PM7_Total_Energy_ev	-3605.79388
PM7_Electronic_Energy_ev	-25544.578
PM7_Dipole_Debye	6.33429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	420.92
PM7_COSMO_Volue_cubic_ang	438.59
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	9.778
PM7_Global_Hardness_ev	4.889
PM7_Global_Softness_ev	0.2045408058907752
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.22225
PM7_Electrophilicity_ev	2.6454690120679074
OPENEYE_Name	~{N}-(cyanomethyl)-~{N}-(2-undecoxyethyl)prop-2-enamide
SMILES	C(#N)CN(C(=O)C=C)CCOCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCOCCN(C(=O)C=C)CC#N
InChI	1/C18H32N2O2/c1-3-5-6-7-8-9-10-11-12-16-22-17-15-20(14-13-19)18(21)4-2/h4H,2-3,5-12,14-17H2,1H3
InChI_3D	1S/C18H32N2O2/c1-3-5-6-7-8-9-10-11-12-16-22-17-15-20(14-13-19)18(21)4-2/h4H,2-3,5-12,14-17H2,1H3
AuxInfo	1/0/N:5,2,7,3,8,9,10,11,12,13,14,15,1,6,16,17,18,4,19,20,21,22/rA:54nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;;s15;s16;t1;s4s6s16;d4;s17s18;s2;s2;s3;s5;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;/rC:;4,-1.7321,0;3.5,-.866,0;2.5,-.866,0;9,12.1244,0;1,0,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.5,6.0622,0;5,5.1962,0;4.5,4.3301,0;2.5,.866,0;4,3.4641,0;3,1.7321,0;-1,0,0;2,0,0;2,-1.7321,0;3.5,2.5981,0;3.75,-2.1651,0;4.5,-1.7321,0;3.75,-.433,0;8.567,12.3744,0;9.433,11.8744,0;9.25,12.5574,0;1,.5,0;1,-.5,0;8.933,11.0083,0;8.067,11.5083,0;8.433,10.1423,0;7.567,10.6423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;5.567,7.1782,0;5.933,5.8122,0;5.067,6.3122,0;5.433,4.9462,0;4.567,5.4462,0;4.933,4.0801,0;4.067,4.5801,0;2.933,.616,0;2.067,1.116,0;4.433,3.2141,0;3.567,3.7141,0;2.567,1.9821,0;3.433,1.4821,0;
Duplicates	CHEMBL5186346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186346.sdf