CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198654 (2541582)

Formula C₁₈H₂₂N₂O₄

MW 330.38

InChIKey HUTODGKKXZEUCM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.2351

PSA 79.82

MR 93.0449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.15984

PM7_Total_Energy_ev -4061.3764

PM7_Electronic_Energy_ev -30715.69109

PM7_Dipole_Debye 8.1767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 353.64

PM7_COSMO_Volue_cubic_ang 402.17

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.2475

PM7_Electronigativity_ev 4.2475

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.270197086951051

OPENEYE_Name 4-ethoxy-2-hydroxy-6-methoxy-~{N}-[[4-(methylamino)phenyl]methyl]benzamide

SMILES c1cc(ccc1CNC(=O)c2c(cc(cc2OC)OCC)O)NC

Canonical_SMILES CCOc1cc(O)c(c(c1)OC)C(=O)NCc1ccc(cc1)NC

InChI 1/C18H22N2O4/c1-4-24-14-9-15(21)17(16(10-14)23-3)18(22)20-11-12-5-7-13(19-2)8-6-12/h5-10,19,21H,4,11H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H22N2O4/c1-4-24-14-9-15(21)17(16(10-14)23-3)18(22)20-11-12-5-7-13(19-2)8-6-12/h5-10,19,21H,4,11H2,1-3H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,18,1,2,3,4,5,6,17,8,9,10,11,12,7,13,19,20,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;;;s8;s14;s9s15;s13s17;d13;s11;s12s16;s10s18;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7381,-5.0001,0;.003,-5.0051,0;.866,-3.5,0;;0,2.0104,0;.875,-5.5051,0;1.738,-4,0;-.0059,-4,0;.866,-2.5,0;2.6158,-7.4975,0;-.866,3.5104,0;-1.738,-4.0051,0;0,-1,0;1.7476,-7.0013,0;0,3.0104,0;0,-2,0;1.7321,-2,0;2.6033,-3.4987,0;-.8734,-3.5026,0;.8794,-6.5051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1718,-5.2488,0;-.4286,-5.2577,0;2.3677,-7.9316,0;2.8639,-7.0634,0;3.0499,-7.7456,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.4867,-4.4374,0;-1.9893,-3.5728,0;-2.1702,-4.2564,0;.5,-1,0;-.5,-1,0;1.4995,-7.4354,0;1.9957,-6.5672,0;.433,3.2604,0;-.433,-2.25,0;2.6026,-2.9987,0;

Duplicates CHEMBL5198654

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198654.sdf

Formula	C₁₈H₂₂N₂O₄
MW	330.38
InChIKey	HUTODGKKXZEUCM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.2351
PSA	79.82
MR	93.0449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.15984
PM7_Total_Energy_ev	-4061.3764
PM7_Electronic_Energy_ev	-30715.69109
PM7_Dipole_Debye	8.1767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	353.64
PM7_COSMO_Volue_cubic_ang	402.17
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.2475
PM7_Electronigativity_ev	4.2475
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.270197086951051
OPENEYE_Name	4-ethoxy-2-hydroxy-6-methoxy-~{N}-[[4-(methylamino)phenyl]methyl]benzamide
SMILES	c1cc(ccc1CNC(=O)c2c(cc(cc2OC)OCC)O)NC
Canonical_SMILES	CCOc1cc(O)c(c(c1)OC)C(=O)NCc1ccc(cc1)NC
InChI	1/C18H22N2O4/c1-4-24-14-9-15(21)17(16(10-14)23-3)18(22)20-11-12-5-7-13(19-2)8-6-12/h5-10,19,21H,4,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H22N2O4/c1-4-24-14-9-15(21)17(16(10-14)23-3)18(22)20-11-12-5-7-13(19-2)8-6-12/h5-10,19,21H,4,11H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,18,1,2,3,4,5,6,17,8,9,10,11,12,7,13,19,20,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;;;s8;s14;s9s15;s13s17;d13;s11;s12s16;s10s18;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7381,-5.0001,0;.003,-5.0051,0;.866,-3.5,0;;0,2.0104,0;.875,-5.5051,0;1.738,-4,0;-.0059,-4,0;.866,-2.5,0;2.6158,-7.4975,0;-.866,3.5104,0;-1.738,-4.0051,0;0,-1,0;1.7476,-7.0013,0;0,3.0104,0;0,-2,0;1.7321,-2,0;2.6033,-3.4987,0;-.8734,-3.5026,0;.8794,-6.5051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1718,-5.2488,0;-.4286,-5.2577,0;2.3677,-7.9316,0;2.8639,-7.0634,0;3.0499,-7.7456,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.4867,-4.4374,0;-1.9893,-3.5728,0;-2.1702,-4.2564,0;.5,-1,0;-.5,-1,0;1.4995,-7.4354,0;1.9957,-6.5672,0;.433,3.2604,0;-.433,-2.25,0;2.6026,-2.9987,0;
Duplicates	CHEMBL5198654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198654.sdf