CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187681 (2529606)

Formula C₂₂H₃₇NO₃

MW 363.54

InChIKey VTVXQYFASNJBTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 4.8785

PSA 46.61

MR 109.937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.95097

PM7_Total_Energy_ev -4273.57879

PM7_Electronic_Energy_ev -32160.66862

PM7_Dipole_Debye 2.36258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 486.63

PM7_COSMO_Volue_cubic_ang 517.29

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 3.111246686850223

OPENEYE_Name methyl (~{E})-4-oxo-4-[prop-2-ynyl(tetradecyl)amino]but-2-enoate

SMILES C#CCN(C(=O)C=CC(=O)OC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCN(C(=O)/C=C/C(=O)OC)CC#C

InChI 1/C22H37NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23(19-5-2)21(24)17-18-22(25)26-3/h2,17-18H,4,6-16,19-20H2,1,3H3

InChI_3D 1S/C22H37NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23(19-5-2)21(24)17-18-22(25)26-3/h2,17-18H,4,6-16,19-20H2,1,3H3/b18-17+

AuxInfo 1/0/N:7,1,8,10,2,11,12,13,14,15,16,17,18,19,20,21,3,4,9,22,5,6,23,24,25,26/rA:63nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;s3;s4;;;s2;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5s9s22;d5;d6;s6s8;s1;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;1,0,0;4.5,-.866,0;5,-1.7321,0;3.5,-.866,0;6,-1.7321,0;10,12.1244,0;7.5,-2.5981,0;2,0,0;9.5,11.2583,0;9,10.3923,0;8.5,9.5263,0;8,8.6603,0;7.5,7.7942,0;7,6.9282,0;6.5,6.0622,0;6,5.1962,0;5.5,4.3301,0;5,3.4641,0;4.5,2.5981,0;4,1.7321,0;3.5,.866,0;3,0,0;3,-1.7321,0;6.5,-.866,0;6.5,-2.5981,0;-.5,0,0;4.75,-.433,0;4.75,-2.1651,0;9.567,12.3744,0;10.433,11.8744,0;10.25,12.5574,0;7.5,-2.0981,0;7.5,-3.0981,0;8,-2.5981,0;2,.5,0;2,-.5,0;9.933,11.0083,0;9.067,11.5083,0;9.433,10.1423,0;8.567,10.6423,0;8.933,9.2763,0;8.067,9.7763,0;8.433,8.4103,0;7.567,8.9103,0;7.933,7.5442,0;7.067,8.0442,0;7.433,6.6782,0;6.567,7.1782,0;6.933,5.8122,0;6.067,6.3122,0;6.433,4.9462,0;5.567,5.4462,0;5.933,4.0801,0;5.067,4.5801,0;5.433,3.2141,0;4.567,3.7141,0;4.933,2.3481,0;4.067,2.8481,0;4.433,1.4821,0;3.567,1.9821,0;3.933,.616,0;3.067,1.116,0;

Duplicates CHEMBL5187681

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187681.sdf

Formula	C₂₂H₃₇NO₃
MW	363.54
InChIKey	VTVXQYFASNJBTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	4.8785
PSA	46.61
MR	109.937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.95097
PM7_Total_Energy_ev	-4273.57879
PM7_Electronic_Energy_ev	-32160.66862
PM7_Dipole_Debye	2.36258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	486.63
PM7_COSMO_Volue_cubic_ang	517.29
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	3.111246686850223
OPENEYE_Name	methyl (~{E})-4-oxo-4-[prop-2-ynyl(tetradecyl)amino]but-2-enoate
SMILES	C#CCN(C(=O)C=CC(=O)OC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCN(C(=O)/C=C/C(=O)OC)CC#C
InChI	1/C22H37NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23(19-5-2)21(24)17-18-22(25)26-3/h2,17-18H,4,6-16,19-20H2,1,3H3
InChI_3D	1S/C22H37NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23(19-5-2)21(24)17-18-22(25)26-3/h2,17-18H,4,6-16,19-20H2,1,3H3/b18-17+
AuxInfo	1/0/N:7,1,8,10,2,11,12,13,14,15,16,17,18,19,20,21,3,4,9,22,5,6,23,24,25,26/rA:63nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;s3;s4;;;s2;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5s9s22;d5;d6;s6s8;s1;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;1,0,0;4.5,-.866,0;5,-1.7321,0;3.5,-.866,0;6,-1.7321,0;10,12.1244,0;7.5,-2.5981,0;2,0,0;9.5,11.2583,0;9,10.3923,0;8.5,9.5263,0;8,8.6603,0;7.5,7.7942,0;7,6.9282,0;6.5,6.0622,0;6,5.1962,0;5.5,4.3301,0;5,3.4641,0;4.5,2.5981,0;4,1.7321,0;3.5,.866,0;3,0,0;3,-1.7321,0;6.5,-.866,0;6.5,-2.5981,0;-.5,0,0;4.75,-.433,0;4.75,-2.1651,0;9.567,12.3744,0;10.433,11.8744,0;10.25,12.5574,0;7.5,-2.0981,0;7.5,-3.0981,0;8,-2.5981,0;2,.5,0;2,-.5,0;9.933,11.0083,0;9.067,11.5083,0;9.433,10.1423,0;8.567,10.6423,0;8.933,9.2763,0;8.067,9.7763,0;8.433,8.4103,0;7.567,8.9103,0;7.933,7.5442,0;7.067,8.0442,0;7.433,6.6782,0;6.567,7.1782,0;6.933,5.8122,0;6.067,6.3122,0;6.433,4.9462,0;5.567,5.4462,0;5.933,4.0801,0;5.067,4.5801,0;5.433,3.2141,0;4.567,3.7141,0;4.933,2.3481,0;4.067,2.8481,0;4.433,1.4821,0;3.567,1.9821,0;3.933,.616,0;3.067,1.116,0;
Duplicates	CHEMBL5187681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187681.sdf