CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195277 (2537974)

Formula C₁₉H₁₄Cl₂N₂O₃

MW 389.24

InChIKey WMBTUYVRUUMMIA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 5.1734

PSA 63.83

MR 101.444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.68954

PM7_Total_Energy_ev -4311.8936

PM7_Electronic_Energy_ev -29393.66901

PM7_Dipole_Debye 5.39781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 399.07

PM7_COSMO_Volue_cubic_ang 427.85

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.9054410432948767

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

SMILES c1ccc(c(c1)c2ccc(o2)C=NNC(=O)COc3ccc(cc3)Cl)Cl

Canonical_SMILES O=C(COc1ccc(cc1)Cl)N/N=C/c1ccc(o1)c1ccccc1Cl

InChI 1/C19H14Cl2N2O3/c20-13-5-7-14(8-6-13)25-12-19(24)23-22-11-15-9-10-18(26-15)16-3-1-2-4-17(16)21/h1-11H,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H14Cl2N2O3/c20-13-5-7-14(8-6-13)25-12-19(24)23-22-11-15-9-10-18(26-15)16-3-1-2-4-17(16)21/h1-11H,12H2,(H,23,24)/b22-11+

AuxInfo 1/1/N:1,2,3,6,7,8,4,5,10,9,17,19,13,12,16,11,14,15,18,25,26,20,21,22,24,23/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;s7d8;d6s11;d9s11;d10;s16;;s18;w17;s18s20;d18;s15s16;s12s19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s21;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;7.2306,3.7785,0;6.0679,2.4908,0;-2.423,2.5459,0;7.9767,3.1049,0;6.814,1.8171,0;;1.0015,0,0;-1.2577,1.2604,0;6.28,3.4681,0;7.7722,2.1208,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.6348,3.5229,0;4.5863,3.8306,0;2.4741,2.2373,0;3.4256,2.545,0;2.8926,4.193,0;.5008,1.5426,0;5.5378,4.1382,0;8.5144,1.4506,0;-.7233,2.9158,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;7.3346,4.2676,0;5.5919,2.3376,0;-2.53,3.0343,0;8.452,3.2601,0;6.7079,1.3285,0;-.2944,-.4041,0;1.2949,-.4049,0;2.6359,.9244,0;4.4325,4.3063,0;4.7402,3.3548,0;3.7967,2.2099,0;

Duplicates CHEMBL5195277

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195277.sdf

Formula	C₁₉H₁₄Cl₂N₂O₃
MW	389.24
InChIKey	WMBTUYVRUUMMIA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	5.1734
PSA	63.83
MR	101.444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.68954
PM7_Total_Energy_ev	-4311.8936
PM7_Electronic_Energy_ev	-29393.66901
PM7_Dipole_Debye	5.39781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	399.07
PM7_COSMO_Volue_cubic_ang	427.85
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.9054410432948767
OPENEYE_Name	2-(4-chlorophenoxy)-~{N}-[(~{E})-[5-(2-chlorophenyl)-2-furyl]methyleneamino]acetamide
SMILES	c1ccc(c(c1)c2ccc(o2)C=NNC(=O)COc3ccc(cc3)Cl)Cl
Canonical_SMILES	O=C(COc1ccc(cc1)Cl)N/N=C/c1ccc(o1)c1ccccc1Cl
InChI	1/C19H14Cl2N2O3/c20-13-5-7-14(8-6-13)25-12-19(24)23-22-11-15-9-10-18(26-15)16-3-1-2-4-17(16)21/h1-11H,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H14Cl2N2O3/c20-13-5-7-14(8-6-13)25-12-19(24)23-22-11-15-9-10-18(26-15)16-3-1-2-4-17(16)21/h1-11H,12H2,(H,23,24)/b22-11+
AuxInfo	1/1/N:1,2,3,6,7,8,4,5,10,9,17,19,13,12,16,11,14,15,18,25,26,20,21,22,24,23/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;s7d8;d6s11;d9s11;d10;s16;;s18;w17;s18s20;d18;s15s16;s12s19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s21;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;7.2306,3.7785,0;6.0679,2.4908,0;-2.423,2.5459,0;7.9767,3.1049,0;6.814,1.8171,0;;1.0015,0,0;-1.2577,1.2604,0;6.28,3.4681,0;7.7722,2.1208,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.6348,3.5229,0;4.5863,3.8306,0;2.4741,2.2373,0;3.4256,2.545,0;2.8926,4.193,0;.5008,1.5426,0;5.5378,4.1382,0;8.5144,1.4506,0;-.7233,2.9158,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;7.3346,4.2676,0;5.5919,2.3376,0;-2.53,3.0343,0;8.452,3.2601,0;6.7079,1.3285,0;-.2944,-.4041,0;1.2949,-.4049,0;2.6359,.9244,0;4.4325,4.3063,0;4.7402,3.3548,0;3.7967,2.2099,0;
Duplicates	CHEMBL5195277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195277.sdf