CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190611_t0 (2532853)

Formula C₂₁H₁₂ClN₃O₆

MW 437.8

InChIKey NUDOJONHRJASAX-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 5.23968

PSA 152.99

MR 111.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.52406

PM7_Total_Energy_ev -5333.73522

PM7_Electronic_Energy_ev -38247.67392

PM7_Dipole_Debye 7.17276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -2.218

PM7_COSMO_Area_square_ang 424.4

PM7_COSMO_Volue_cubic_ang 468.97

PM7_Electron_Affinity_ev 2.218

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -5.8885

PM7_Electronigativity_ev 5.8885

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 4.723393577169323

OPENEYE_Name 4-[5-[(~{E})-3-(4-chloro-3-nitro-anilino)-2-cyano-3-oxo-prop-1-enyl]-2-furyl]benzoic acid

SMILES C(#N)C(=Cc1ccc(o1)c2ccc(cc2)C(=O)O)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])Cl

Canonical_SMILES N#C/C(=Cc1ccc(o1)c1ccc(cc1)C(=O)O)/C(=O)Nc1ccc(c(c1)[N](=O)O)Cl

InChI 1/C21H12ClN3O6/c22-17-7-5-15(10-18(17)25(29)30)24-20(26)14(11-23)9-16-6-8-19(31-16)12-1-3-13(4-2-12)21(27)28/h1-10H,(H,24,26)(H,27,28)/f/h24,27H

InChI_3D 1S/C21H13ClN3O6/c22-17-7-5-15(10-18(17)25(29)30)24-20(26)14(11-23)9-16-6-8-19(31-16)12-1-3-13(4-2-12)21(27)28/h1-10H,(H,24,26)(H,27,28)(H,29,30)/b14-9+

AuxInfo 1/1/N:2,3,4,5,6,9,7,8,18,10,1,11,12,19,13,17,15,14,16,21,20,31,22,23,24,27,26,30,25,28,29/E:(1,2)(3,4)(27,28)(29,30)/F:2,3,4,5,6,9,7,8,18,10,1,11,12,19,13,17,15,14,16,21,20,31,22,23,24,27,30,26,25,28,29/E:(1,2)(3,4)(29,30)/CRV:25.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s8;;s2d3;s4d5;s6d10;s10;s7d14;d8s11;d9;s17;s1w18;s12;s19;t1;s13s21;s14;s24;d20;d21;d24;s16s17;s20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s23;s30;/rC:1.7319,2.9075,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;4.7928,4.8091,0;5.7492,5.1183,0;;1.0015,0,0;5.3266,3.1582,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.5863,3.8306,0;6.283,3.4675,0;6.4992,4.4491,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;-4.1211,2.1895,0;3.4256,2.545,0;.9897,3.5777,0;3.6348,3.5229,0;7.0233,2.7951,0;7.9757,3.1,0;-4.3294,3.1676,0;4.1678,1.8749,0;6.8111,1.8179,0;.5008,1.5426,0;-4.864,1.5201,0;7.4507,4.7568,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.4212,5.1436,0;5.8524,5.6076,0;-.2944,-.4041,0;1.2949,-.4049,0;5.2213,2.6694,0;2.6359,.9244,0;3.2637,3.858,0;-5.3396,1.6744,0;

Duplicates CHEMBL5190611_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190611_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190611_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190611_t0.sdf

Formula	C₂₁H₁₂ClN₃O₆
MW	437.8
InChIKey	NUDOJONHRJASAX-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	5.23968
PSA	152.99
MR	111.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.52406
PM7_Total_Energy_ev	-5333.73522
PM7_Electronic_Energy_ev	-38247.67392
PM7_Dipole_Debye	7.17276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-2.218
PM7_COSMO_Area_square_ang	424.4
PM7_COSMO_Volue_cubic_ang	468.97
PM7_Electron_Affinity_ev	2.218
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-5.8885
PM7_Electronigativity_ev	5.8885
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	4.723393577169323
OPENEYE_Name	4-[5-[(~{E})-3-(4-chloro-3-nitro-anilino)-2-cyano-3-oxo-prop-1-enyl]-2-furyl]benzoic acid
SMILES	C(#N)C(=Cc1ccc(o1)c2ccc(cc2)C(=O)O)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])Cl
Canonical_SMILES	N#C/C(=Cc1ccc(o1)c1ccc(cc1)C(=O)O)/C(=O)Nc1ccc(c(c1)[N](=O)O)Cl
InChI	1/C21H12ClN3O6/c22-17-7-5-15(10-18(17)25(29)30)24-20(26)14(11-23)9-16-6-8-19(31-16)12-1-3-13(4-2-12)21(27)28/h1-10H,(H,24,26)(H,27,28)/f/h24,27H
InChI_3D	1S/C21H13ClN3O6/c22-17-7-5-15(10-18(17)25(29)30)24-20(26)14(11-23)9-16-6-8-19(31-16)12-1-3-13(4-2-12)21(27)28/h1-10H,(H,24,26)(H,27,28)(H,29,30)/b14-9+
AuxInfo	1/1/N:2,3,4,5,6,9,7,8,18,10,1,11,12,19,13,17,15,14,16,21,20,31,22,23,24,27,26,30,25,28,29/E:(1,2)(3,4)(27,28)(29,30)/F:2,3,4,5,6,9,7,8,18,10,1,11,12,19,13,17,15,14,16,21,20,31,22,23,24,27,30,26,25,28,29/E:(1,2)(3,4)(29,30)/CRV:25.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s8;;s2d3;s4d5;s6d10;s10;s7d14;d8s11;d9;s17;s1w18;s12;s19;t1;s13s21;s14;s24;d20;d21;d24;s16s17;s20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s23;s30;/rC:1.7319,2.9075,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;4.7928,4.8091,0;5.7492,5.1183,0;;1.0015,0,0;5.3266,3.1582,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.5863,3.8306,0;6.283,3.4675,0;6.4992,4.4491,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;-4.1211,2.1895,0;3.4256,2.545,0;.9897,3.5777,0;3.6348,3.5229,0;7.0233,2.7951,0;7.9757,3.1,0;-4.3294,3.1676,0;4.1678,1.8749,0;6.8111,1.8179,0;.5008,1.5426,0;-4.864,1.5201,0;7.4507,4.7568,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.4212,5.1436,0;5.8524,5.6076,0;-.2944,-.4041,0;1.2949,-.4049,0;5.2213,2.6694,0;2.6359,.9244,0;3.2637,3.858,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5190611_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190611_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190611_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190611_t0.sdf