CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189394_t0 (2531461)

Formula C₂₀H₁₆ClN₃O₅

MW 413.82

InChIKey WFAUSWISZCCJAR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.9806

PSA 113.49

MR 108.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.2381

PM7_Total_Energy_ev -4969.02668

PM7_Electronic_Energy_ev -35489.71702

PM7_Dipole_Debye 7.84293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 425.04

PM7_COSMO_Volue_cubic_ang 460.87

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 3.830876865671642

OPENEYE_Name 2-[(2-chlorophenyl)methoxy]-~{N}-[(~{E})-[5-(4-nitrophenyl)-2-furyl]methyleneamino]acetamide

SMILES c1ccc(c(c1)COCC(=O)NN=Cc2ccc(o2)c3ccc(cc3)[N+](=O)[O-])Cl

Canonical_SMILES O=C(N/N=C/c1ccc(o1)c1ccc(cc1)[N](=O)O)COCc1ccccc1Cl

InChI 1/C20H16ClN3O5/c21-18-4-2-1-3-15(18)12-28-13-20(25)23-22-11-17-9-10-19(29-17)14-5-7-16(8-6-14)24(26)27/h1-11H,12-13H2,(H,23,25)/f/h23H

InChI_3D 1S/C20H17ClN3O5/c21-18-4-2-1-3-15(18)12-28-13-20(25)23-22-11-17-9-10-19(29-17)14-5-7-16(8-6-14)24(26)27/h1-11H,12-13H2,(H,23,25)(H,26,27)/b22-11+

AuxInfo 1/1/N:1,2,5,8,3,4,6,7,10,9,17,19,20,11,12,13,16,14,15,18,29,21,22,23,25,24,26,28,27/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOClHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s9;s3d4;d5;s6d7;d8s12;d9s11;d10;s16;;s12;s18;w17;s18s21;s13;s23;d18;d23;s15s16;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s20;s20;s22;/rC:8.5998,6.0449,0;9.3459,5.3791,0;-1.9986,.5888,0;-1.4632,2.2391,0;7.6483,5.7372,0;-2.9548,.899,0;-2.4193,2.5493,0;9.1384,4.3955,0;;1.0015,0,0;-1.2577,1.2604,0;7.4408,4.7536,0;-3.1699,1.8809,0;8.1848,4.0778,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.6348,3.5229,0;6.4893,4.4459,0;4.5863,3.8306,0;2.4741,2.2373,0;3.4256,2.545,0;-4.1211,2.1895,0;-4.864,1.5201,0;2.8926,4.193,0;-4.3294,3.1676,0;.5008,1.5426,0;5.5378,4.1382,0;7.9784,3.0993,0;8.703,6.5341,0;9.821,5.535,0;-1.8938,.0999,0;-1.0912,2.5733,0;7.2767,6.0717,0;-3.3252,.5632,0;-2.522,3.0387,0;9.5115,4.0626,0;-.2944,-.4041,0;1.2949,-.4049,0;2.6359,.9244,0;6.6431,3.9702,0;6.3355,4.9217,0;4.4325,4.3063,0;4.7402,3.3548,0;3.7967,2.2099,0;

Duplicates CHEMBL5189394_t0;CHEMBL5189394_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189394_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189394_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189394_t0.sdf

Formula	C₂₀H₁₆ClN₃O₅
MW	413.82
InChIKey	WFAUSWISZCCJAR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.9806
PSA	113.49
MR	108.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.2381
PM7_Total_Energy_ev	-4969.02668
PM7_Electronic_Energy_ev	-35489.71702
PM7_Dipole_Debye	7.84293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	425.04
PM7_COSMO_Volue_cubic_ang	460.87
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	3.830876865671642
OPENEYE_Name	2-[(2-chlorophenyl)methoxy]-~{N}-[(~{E})-[5-(4-nitrophenyl)-2-furyl]methyleneamino]acetamide
SMILES	c1ccc(c(c1)COCC(=O)NN=Cc2ccc(o2)c3ccc(cc3)[N+](=O)[O-])Cl
Canonical_SMILES	O=C(N/N=C/c1ccc(o1)c1ccc(cc1)[N](=O)O)COCc1ccccc1Cl
InChI	1/C20H16ClN3O5/c21-18-4-2-1-3-15(18)12-28-13-20(25)23-22-11-17-9-10-19(29-17)14-5-7-16(8-6-14)24(26)27/h1-11H,12-13H2,(H,23,25)/f/h23H
InChI_3D	1S/C20H17ClN3O5/c21-18-4-2-1-3-15(18)12-28-13-20(25)23-22-11-17-9-10-19(29-17)14-5-7-16(8-6-14)24(26)27/h1-11H,12-13H2,(H,23,25)(H,26,27)/b22-11+
AuxInfo	1/1/N:1,2,5,8,3,4,6,7,10,9,17,19,20,11,12,13,16,14,15,18,29,21,22,23,25,24,26,28,27/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOClHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s9;s3d4;d5;s6d7;d8s12;d9s11;d10;s16;;s12;s18;w17;s18s21;s13;s23;d18;d23;s15s16;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s20;s20;s22;/rC:8.5998,6.0449,0;9.3459,5.3791,0;-1.9986,.5888,0;-1.4632,2.2391,0;7.6483,5.7372,0;-2.9548,.899,0;-2.4193,2.5493,0;9.1384,4.3955,0;;1.0015,0,0;-1.2577,1.2604,0;7.4408,4.7536,0;-3.1699,1.8809,0;8.1848,4.0778,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.6348,3.5229,0;6.4893,4.4459,0;4.5863,3.8306,0;2.4741,2.2373,0;3.4256,2.545,0;-4.1211,2.1895,0;-4.864,1.5201,0;2.8926,4.193,0;-4.3294,3.1676,0;.5008,1.5426,0;5.5378,4.1382,0;7.9784,3.0993,0;8.703,6.5341,0;9.821,5.535,0;-1.8938,.0999,0;-1.0912,2.5733,0;7.2767,6.0717,0;-3.3252,.5632,0;-2.522,3.0387,0;9.5115,4.0626,0;-.2944,-.4041,0;1.2949,-.4049,0;2.6359,.9244,0;6.6431,3.9702,0;6.3355,4.9217,0;4.4325,4.3063,0;4.7402,3.3548,0;3.7967,2.2099,0;
Duplicates	CHEMBL5189394_t0;CHEMBL5189394_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189394_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189394_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189394_t0.sdf