CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199102 (2542050)

Formula C₂₀H₃₄N₂O₃

MW 350.5

InChIKey ZHLZCERGMUGXQL-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 4.81758

PSA 79.19

MR 101.816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.43034

PM7_Total_Energy_ev -4174.54621

PM7_Electronic_Energy_ev -31873.13658

PM7_Dipole_Debye 3.70599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 452.39

PM7_COSMO_Volue_cubic_ang 494.8

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -5.4925

PM7_Electronigativity_ev 5.4925

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 3.457599570200573

OPENEYE_Name cyanomethyl (~{Z})-4-oxo-4-(tetradecylamino)but-2-enoate

SMILES C(#N)COC(=O)C=CC(=O)NCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCNC(=O)/C=CC(=O)OCC#N

InChI 1/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-19(23)14-15-20(24)25-18-16-21/h14-15H,2-13,17-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-19(23)14-15-20(24)25-18-16-21/h14-15H,2-13,17-18H2,1H3,(H,22,23)/b15-14-

AuxInfo 1/1/N:6,8,9,10,11,12,13,14,15,16,17,18,19,2,3,1,20,7,4,5,21,22,23,24,25/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;t1;s4s20;d4;d5;s5s7;s2;s3;s6;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;s19;s20;s20;s22;/rC:;4,-1.7321,0;3.5,-.866,0;3.5,-2.5981,0;2.5,-.866,0;-3,-15.5885,0;1,0,0;-2.5,-14.7224,0;-2,-13.8564,0;-1.5,-12.9904,0;-1,-12.1244,0;-.5,-11.2583,0;0,-10.3923,0;.5,-9.5263,0;1,-8.6603,0;1.5,-7.7942,0;2,-6.9282,0;2.5,-6.0622,0;3,-5.1962,0;3.5,-4.3301,0;-1,0,0;4,-3.4641,0;2.5,-2.5981,0;2,-1.7321,0;2,0,0;4.5,-1.7321,0;3.75,-.433,0;-3.433,-15.3385,0;-2.567,-15.8385,0;-3.25,-16.0215,0;1,.5,0;1,-.5,0;-2.067,-14.9724,0;-2.933,-14.4724,0;-1.567,-14.1064,0;-2.433,-13.6064,0;-1.067,-13.2404,0;-1.933,-12.7404,0;-.567,-12.3744,0;-1.433,-11.8744,0;-.067,-11.5083,0;-.933,-11.0083,0;.433,-10.6423,0;-.433,-10.1423,0;.933,-9.7763,0;.067,-9.2763,0;1.433,-8.9103,0;.567,-8.4103,0;1.933,-8.0442,0;1.067,-7.5442,0;2.433,-7.1782,0;1.567,-6.6782,0;2.933,-6.3122,0;2.067,-5.8122,0;3.433,-5.4462,0;2.567,-4.9462,0;3.933,-4.5801,0;3.067,-4.0801,0;4.5,-3.4641,0;

Duplicates CHEMBL5199102

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199102.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199102.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199102.sdf

Formula	C₂₀H₃₄N₂O₃
MW	350.5
InChIKey	ZHLZCERGMUGXQL-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	4.81758
PSA	79.19
MR	101.816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.43034
PM7_Total_Energy_ev	-4174.54621
PM7_Electronic_Energy_ev	-31873.13658
PM7_Dipole_Debye	3.70599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	452.39
PM7_COSMO_Volue_cubic_ang	494.8
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-5.4925
PM7_Electronigativity_ev	5.4925
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	3.457599570200573
OPENEYE_Name	cyanomethyl (~{Z})-4-oxo-4-(tetradecylamino)but-2-enoate
SMILES	C(#N)COC(=O)C=CC(=O)NCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCNC(=O)/C=CC(=O)OCC#N
InChI	1/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-19(23)14-15-20(24)25-18-16-21/h14-15H,2-13,17-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-19(23)14-15-20(24)25-18-16-21/h14-15H,2-13,17-18H2,1H3,(H,22,23)/b15-14-
AuxInfo	1/1/N:6,8,9,10,11,12,13,14,15,16,17,18,19,2,3,1,20,7,4,5,21,22,23,24,25/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;t1;s4s20;d4;d5;s5s7;s2;s3;s6;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;s19;s20;s20;s22;/rC:;4,-1.7321,0;3.5,-.866,0;3.5,-2.5981,0;2.5,-.866,0;-3,-15.5885,0;1,0,0;-2.5,-14.7224,0;-2,-13.8564,0;-1.5,-12.9904,0;-1,-12.1244,0;-.5,-11.2583,0;0,-10.3923,0;.5,-9.5263,0;1,-8.6603,0;1.5,-7.7942,0;2,-6.9282,0;2.5,-6.0622,0;3,-5.1962,0;3.5,-4.3301,0;-1,0,0;4,-3.4641,0;2.5,-2.5981,0;2,-1.7321,0;2,0,0;4.5,-1.7321,0;3.75,-.433,0;-3.433,-15.3385,0;-2.567,-15.8385,0;-3.25,-16.0215,0;1,.5,0;1,-.5,0;-2.067,-14.9724,0;-2.933,-14.4724,0;-1.567,-14.1064,0;-2.433,-13.6064,0;-1.067,-13.2404,0;-1.933,-12.7404,0;-.567,-12.3744,0;-1.433,-11.8744,0;-.067,-11.5083,0;-.933,-11.0083,0;.433,-10.6423,0;-.433,-10.1423,0;.933,-9.7763,0;.067,-9.2763,0;1.433,-8.9103,0;.567,-8.4103,0;1.933,-8.0442,0;1.067,-7.5442,0;2.433,-7.1782,0;1.567,-6.6782,0;2.933,-6.3122,0;2.067,-5.8122,0;3.433,-5.4462,0;2.567,-4.9462,0;3.933,-4.5801,0;3.067,-4.0801,0;4.5,-3.4641,0;
Duplicates	CHEMBL5199102
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199102.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199102.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199102.sdf