CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185854_t0 (2527661)

Formula C₁₂H₇N₅O₅

MW 301.22

InChIKey NBJSYZXSEHXELM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 2.3727

PSA 143.71

MR 71.2507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.26198

PM7_Total_Energy_ev -3969.27442

PM7_Electronic_Energy_ev -24332.54974

PM7_Dipole_Debye 2.75649

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -2.162

PM7_COSMO_Area_square_ang 298.93

PM7_COSMO_Volue_cubic_ang 307.79

PM7_Electron_Affinity_ev 2.162

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -6.007

PM7_Electronigativity_ev 6.007

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 4.692334070221066

OPENEYE_Name 5-nitro-~{N}-[5-(2-pyridyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

SMILES c1ccnc(c1)c2nnc(o2)NC(=O)c3ccc(o3)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(o1)[N](=O)O)Nc1nnc(o1)c1ccccn1

InChI 1/C12H7N5O5/c18-10(8-4-5-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-1-2-6-13-7/h1-6H,(H,14,16,18)/f/h14H

InChI_3D 1S/C12H8N5O5/c18-10(8-4-5-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-1-2-6-13-7/h1-6H,(H,19,20)(H,14,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,16,14,15,17,19,18,20,21,22/E:(19,20)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;d5;s7;;s8;d6s7;d10;d11s14;s11s12;s9;s17;d12;d17;s8s9;s10s11;s1;s2;s3;s4;s5;s6;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;6.3938,2.0634,0;7.3737,2.2702,0;-.8675,1.5027,0;.8675,1.5027,0;5.8974,2.9315,0;7.4824,3.2658,0;1.735,2.0001,0;3.3199,2.3345,0;4.903,3.0372,0;0,2.0104,0;1.8436,2.9958,0;2.8236,3.2025,0;4.3143,2.2288,0;8.3498,3.7633,0;8.3528,4.7633,0;4.4973,3.9512,0;9.2144,3.2607,0;6.5654,3.6762,0;2.6519,1.5898,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.1891,1.6073,0;7.7444,1.9346,0;-1.3012,1.7514,0;4.5172,1.7718,0;

Duplicates CHEMBL5185854_t0;CHEMBL5185854_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185854_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185854_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185854_t0.sdf

Formula	C₁₂H₇N₅O₅
MW	301.22
InChIKey	NBJSYZXSEHXELM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	2.3727
PSA	143.71
MR	71.2507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.26198
PM7_Total_Energy_ev	-3969.27442
PM7_Electronic_Energy_ev	-24332.54974
PM7_Dipole_Debye	2.75649
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-2.162
PM7_COSMO_Area_square_ang	298.93
PM7_COSMO_Volue_cubic_ang	307.79
PM7_Electron_Affinity_ev	2.162
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-6.007
PM7_Electronigativity_ev	6.007
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	4.692334070221066
OPENEYE_Name	5-nitro-~{N}-[5-(2-pyridyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILES	c1ccnc(c1)c2nnc(o2)NC(=O)c3ccc(o3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(o1)[N](=O)O)Nc1nnc(o1)c1ccccn1
InChI	1/C12H7N5O5/c18-10(8-4-5-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-1-2-6-13-7/h1-6H,(H,14,16,18)/f/h14H
InChI_3D	1S/C12H8N5O5/c18-10(8-4-5-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-1-2-6-13-7/h1-6H,(H,19,20)(H,14,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,16,14,15,17,19,18,20,21,22/E:(19,20)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;d5;s7;;s8;d6s7;d10;d11s14;s11s12;s9;s17;d12;d17;s8s9;s10s11;s1;s2;s3;s4;s5;s6;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;6.3938,2.0634,0;7.3737,2.2702,0;-.8675,1.5027,0;.8675,1.5027,0;5.8974,2.9315,0;7.4824,3.2658,0;1.735,2.0001,0;3.3199,2.3345,0;4.903,3.0372,0;0,2.0104,0;1.8436,2.9958,0;2.8236,3.2025,0;4.3143,2.2288,0;8.3498,3.7633,0;8.3528,4.7633,0;4.4973,3.9512,0;9.2144,3.2607,0;6.5654,3.6762,0;2.6519,1.5898,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.1891,1.6073,0;7.7444,1.9346,0;-1.3012,1.7514,0;4.5172,1.7718,0;
Duplicates	CHEMBL5185854_t0;CHEMBL5185854_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185854_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185854_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185854_t0.sdf