CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199064_t0 (2542007)

Formula C₁₅H₁₁ClN₆O₅

MW 390.74

InChIKey IUVWGSZCNPXIOJ-HWHDIUAINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.4

logP 3.9324

PSA 169.2

MR 94.7901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.69311

PM7_Total_Energy_ev -4843.4823

PM7_Electronic_Energy_ev -33892.47517

PM7_Dipole_Debye 2.81995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 373.68

PM7_COSMO_Volue_cubic_ang 405.97

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 3.7904114268440146

OPENEYE_Name 4-amino-~{N}-[(~{E})-[5-(5-chloro-4-methyl-2-nitro-phenyl)-2-furyl]methyleneamino]-1,2,5-oxadiazole-3-carboxamide

SMILES c1cc(oc1c2cc(c(cc2[N+](=O)[O-])C)Cl)C=NNC(=O)c3c(non3)N

Canonical_SMILES O[N](=O)c1cc(C)c(cc1c1ccc(o1)/C=N/NC(=O)c1nonc1N)Cl

InChI 1/C15H11ClN6O5/c1-7-4-11(22(24)25)9(5-10(7)16)12-3-2-8(26-12)6-18-19-15(23)13-14(17)21-27-20-13/h2-6H,1H3,(H2,17,21)(H,19,23)/f/h19H,17H2

InChI_3D 1S/C15H12ClN6O5/c1-7-4-11(22(24)25)9(5-10(7)16)12-3-2-8(26-12)6-18-19-15(23)13-14(17)21-27-20-13/h2-6H,1H3,(H2,17,21)(H,19,23)(H,24,25)/b18-6+

AuxInfo 1/1/N:15,2,1,4,3,13,6,11,5,8,7,9,10,12,14,27,19,18,20,16,17,21,23,22,24,25,26/E:(24,25)/F:m/E:m/CRV:22.5/rA:38nCCCCCCCCCCCCCCCNNNNNN+O-OOOOClHHHHHHHHHHH/rB:s1;;;d3;s4;d4s5;s3d6;d1s5;;d2;s10;s11;s10;s6;d10;d12;w13;s12;s14s18;s7;s21;d14;d21;s9s11;s16s17;s8;s1;s2;s3;s4;s13;s15;s15;s15;s19;s19;s20;/rC:-2.2691,-5.2042,0;-1.957,-4.2526,0;-2.3347,-7.2932,0;-.5983,-8.296,0;-1.4633,-6.792,0;-1.4697,-8.7972,0;-.5996,-7.296,0;-2.3423,-8.2983,0;-1.4602,-5.792,0;;-.9555,-4.2529,0;1.0015,0,0;-.3666,-3.4446,0;-.5888,-.8082,0;-1.4684,-9.7972,0;-.3065,.9518,0;1.3133,.9518,0;-.7722,-2.5306,0;1.5883,-.8097,0;-.1833,-1.7223,0;.2673,-6.7975,0;.269,-5.7975,0;-1.5832,-.7024,0;1.1325,-7.2989,0;-.6472,-5.209,0;.5008,1.5426,0;-3.2092,-8.7969,0;-2.7448,-5.3581,0;-2.2503,-3.8476,0;-2.7665,-7.0412,0;-.1654,-8.5461,0;.1306,-3.4976,0;-.9684,-9.7966,0;-1.9684,-9.7978,0;-1.4678,-10.2972,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;

Duplicates CHEMBL5199064_t0;CHEMBL5199064_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199064_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199064_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199064_t0.sdf

Formula	C₁₅H₁₁ClN₆O₅
MW	390.74
InChIKey	IUVWGSZCNPXIOJ-HWHDIUAINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.4
logP	3.9324
PSA	169.2
MR	94.7901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.69311
PM7_Total_Energy_ev	-4843.4823
PM7_Electronic_Energy_ev	-33892.47517
PM7_Dipole_Debye	2.81995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	373.68
PM7_COSMO_Volue_cubic_ang	405.97
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	3.7904114268440146
OPENEYE_Name	4-amino-~{N}-[(~{E})-[5-(5-chloro-4-methyl-2-nitro-phenyl)-2-furyl]methyleneamino]-1,2,5-oxadiazole-3-carboxamide
SMILES	c1cc(oc1c2cc(c(cc2[N+](=O)[O-])C)Cl)C=NNC(=O)c3c(non3)N
Canonical_SMILES	O[N](=O)c1cc(C)c(cc1c1ccc(o1)/C=N/NC(=O)c1nonc1N)Cl
InChI	1/C15H11ClN6O5/c1-7-4-11(22(24)25)9(5-10(7)16)12-3-2-8(26-12)6-18-19-15(23)13-14(17)21-27-20-13/h2-6H,1H3,(H2,17,21)(H,19,23)/f/h19H,17H2
InChI_3D	1S/C15H12ClN6O5/c1-7-4-11(22(24)25)9(5-10(7)16)12-3-2-8(26-12)6-18-19-15(23)13-14(17)21-27-20-13/h2-6H,1H3,(H2,17,21)(H,19,23)(H,24,25)/b18-6+
AuxInfo	1/1/N:15,2,1,4,3,13,6,11,5,8,7,9,10,12,14,27,19,18,20,16,17,21,23,22,24,25,26/E:(24,25)/F:m/E:m/CRV:22.5/rA:38nCCCCCCCCCCCCCCCNNNNNN+O-OOOOClHHHHHHHHHHH/rB:s1;;;d3;s4;d4s5;s3d6;d1s5;;d2;s10;s11;s10;s6;d10;d12;w13;s12;s14s18;s7;s21;d14;d21;s9s11;s16s17;s8;s1;s2;s3;s4;s13;s15;s15;s15;s19;s19;s20;/rC:-2.2691,-5.2042,0;-1.957,-4.2526,0;-2.3347,-7.2932,0;-.5983,-8.296,0;-1.4633,-6.792,0;-1.4697,-8.7972,0;-.5996,-7.296,0;-2.3423,-8.2983,0;-1.4602,-5.792,0;;-.9555,-4.2529,0;1.0015,0,0;-.3666,-3.4446,0;-.5888,-.8082,0;-1.4684,-9.7972,0;-.3065,.9518,0;1.3133,.9518,0;-.7722,-2.5306,0;1.5883,-.8097,0;-.1833,-1.7223,0;.2673,-6.7975,0;.269,-5.7975,0;-1.5832,-.7024,0;1.1325,-7.2989,0;-.6472,-5.209,0;.5008,1.5426,0;-3.2092,-8.7969,0;-2.7448,-5.3581,0;-2.2503,-3.8476,0;-2.7665,-7.0412,0;-.1654,-8.5461,0;.1306,-3.4976,0;-.9684,-9.7966,0;-1.9684,-9.7978,0;-1.4678,-10.2972,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;
Duplicates	CHEMBL5199064_t0;CHEMBL5199064_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199064_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199064_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199064_t0.sdf