CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194257_p0 (2536854)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey DPBUKHCMLCKJHR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.7322

PSA 76.66

MR 108.851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.1343

PM7_Total_Energy_ev -4579.29128

PM7_Electronic_Energy_ev -37322.96771

PM7_Dipole_Debye 2.58766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 407.39

PM7_COSMO_Volue_cubic_ang 458.73

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.6171351480420246

OPENEYE_Name ~{N}-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-phenyl]-2-(methylamino)acetamide

SMILES c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)CNC)OC)C=CC(O2)(C)C

Canonical_SMILES CNCC(=O)Nc1cc(OC)ccc1C(=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)

AuxInfo 1/1/N:18,19,20,21,1,4,2,3,13,14,5,6,22,7,8,12,9,10,11,16,15,17,24,23,26,25,28,27/E:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;;s16;s10s16;s20s22;d15;d16;s11s17;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:0,1.0057,0;-2.3796,.6216,0;.868,1.5138,0;-3.2508,1.1229,0;.868,-.4978,0;-4.1161,-.3809,0;1.736,-.0012,0;;-2.381,-.3784,0;-3.2449,-.8822,0;1.7374,1.0057,0;-4.1235,.6242,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.1066,-2.3847,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.2333,-4.8822,0;-4.9917,2.123,0;-4.1037,-3.3847,0;-3.242,-1.8822,0;-4.1008,-4.3847,0;-1.5128,-1.8772,0;-4.974,-1.8872,0;2.6052,1.5109,0;-4.9903,1.123,0;-.4338,1.2544,0;-1.9466,.8716,0;.8678,2.0138,0;-3.2501,1.6229,0;.8677,-.9978,0;-4.5481,-.6328,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.4821,-5.3159,0;-2.9846,-4.4485,0;-2.7996,-5.1309,0;-4.4917,2.1237,0;-5.4917,2.1223,0;-4.9925,2.623,0;-4.6037,-3.3862,0;-3.6037,-3.3833,0;-2.8083,-2.131,0;-4.5331,-4.636,0;

Duplicates CHEMBL5194257_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p0.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	DPBUKHCMLCKJHR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.7322
PSA	76.66
MR	108.851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.1343
PM7_Total_Energy_ev	-4579.29128
PM7_Electronic_Energy_ev	-37322.96771
PM7_Dipole_Debye	2.58766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	407.39
PM7_COSMO_Volue_cubic_ang	458.73
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.6171351480420246
OPENEYE_Name	~{N}-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-phenyl]-2-(methylamino)acetamide
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)CNC)OC)C=CC(O2)(C)C
Canonical_SMILES	CNCC(=O)Nc1cc(OC)ccc1C(=O)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)
AuxInfo	1/1/N:18,19,20,21,1,4,2,3,13,14,5,6,22,7,8,12,9,10,11,16,15,17,24,23,26,25,28,27/E:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;;s16;s10s16;s20s22;d15;d16;s11s17;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:0,1.0057,0;-2.3796,.6216,0;.868,1.5138,0;-3.2508,1.1229,0;.868,-.4978,0;-4.1161,-.3809,0;1.736,-.0012,0;;-2.381,-.3784,0;-3.2449,-.8822,0;1.7374,1.0057,0;-4.1235,.6242,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.1066,-2.3847,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.2333,-4.8822,0;-4.9917,2.123,0;-4.1037,-3.3847,0;-3.242,-1.8822,0;-4.1008,-4.3847,0;-1.5128,-1.8772,0;-4.974,-1.8872,0;2.6052,1.5109,0;-4.9903,1.123,0;-.4338,1.2544,0;-1.9466,.8716,0;.8678,2.0138,0;-3.2501,1.6229,0;.8677,-.9978,0;-4.5481,-.6328,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.4821,-5.3159,0;-2.9846,-4.4485,0;-2.7996,-5.1309,0;-4.4917,2.1237,0;-5.4917,2.1223,0;-4.9925,2.623,0;-4.6037,-3.3862,0;-3.6037,-3.3833,0;-2.8083,-2.131,0;-4.5331,-4.636,0;
Duplicates	CHEMBL5194257_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p0.sdf