CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106032_t0 (6323)

Formula C₈H₉N₃O₃

MW 195.18

InChIKey ILORRQUFQKFPBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 2.1226

PSA 82.33

MR 51.0905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.58965

PM7_Total_Energy_ev -2542.96143

PM7_Electronic_Energy_ev -13369.10286

PM7_Dipole_Debye 7.62353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.699

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 218.74

PM7_COSMO_Volue_cubic_ang 224.84

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.699

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -5.553

PM7_Electronigativity_ev 5.553

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 3.718742040520984

OPENEYE_Name ~{N}-methyl-~{N}-[(4-nitrophenyl)methyl]nitrous amide

SMILES c1cc(ccc1CN(C)N=O)[N+](=O)[O-]

Canonical_SMILES O=NN(Cc1ccc(cc1)[N](=O)O)C

InChI 1/C8H9N3O3/c1-10(9-12)6-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3

InChI_3D 1S/C8H10N3O3/c1-10(9-12)6-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3,(H,13,14)

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10,11,13,12,14/E:(2,3)(4,5)(13,14)/CRV:11.5/rA:23nCCCCCCCCNNN+O-OOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8s9;s6;s11;d9;d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;0,-2,0;0,3.0104,0;-.866,3.5104,0;1.7321,-2,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL106032_t0;CHEMBL106032_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106032_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106032_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106032_t0.sdf

Formula	C₈H₉N₃O₃
MW	195.18
InChIKey	ILORRQUFQKFPBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	2.1226
PSA	82.33
MR	51.0905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.58965
PM7_Total_Energy_ev	-2542.96143
PM7_Electronic_Energy_ev	-13369.10286
PM7_Dipole_Debye	7.62353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.699
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	218.74
PM7_COSMO_Volue_cubic_ang	224.84
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.699
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-5.553
PM7_Electronigativity_ev	5.553
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	3.718742040520984
OPENEYE_Name	~{N}-methyl-~{N}-[(4-nitrophenyl)methyl]nitrous amide
SMILES	c1cc(ccc1CN(C)N=O)[N+](=O)[O-]
Canonical_SMILES	O=NN(Cc1ccc(cc1)[N](=O)O)C
InChI	1/C8H9N3O3/c1-10(9-12)6-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3
InChI_3D	1S/C8H10N3O3/c1-10(9-12)6-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3,(H,13,14)
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10,11,13,12,14/E:(2,3)(4,5)(13,14)/CRV:11.5/rA:23nCCCCCCCCNNN+O-OOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8s9;s6;s11;d9;d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;0,-2,0;0,3.0104,0;-.866,3.5104,0;1.7321,-2,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL106032_t0;CHEMBL106032_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106032_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106032_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106032_t0.sdf