CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05492_p0_t1 (5470)

Formula C₁₀H₁₆N₃O₂

MW 210.26

InChIKey FKZUPMCBVURANR-HZTJZVSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.5433

PSA 85.49

MR 63.1148

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.73179

PM7_Total_Energy_ev -2583.76111

PM7_Electronic_Energy_ev -15591.31145

PM7_Dipole_Debye 25.84808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.016

PM7_LUMO_Energy_ev -4.324

PM7_COSMO_Area_square_ang 251.81

PM7_COSMO_Volue_cubic_ang 258.51

PM7_Electron_Affinity_ev 4.324

PM7_Ionization_Energy_ev 11.016

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -7.67

PM7_Electronigativity_ev 7.67

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 8.790929468021519

OPENEYE_Name 3-(4-methyl-2-nitro-anilino)propylammonium

SMILES c1cc(c(cc1C)N(=O)=O)NCCC[NH3+]

Canonical_SMILES [NH3+]CCCNc1ccc(cc1N(=O)=O)C

InChI 1/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3/p+1/fC10H16N3O2/h11H/q+1

InChI_3D 1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3/p+1

AuxInfo 1/1/N:7,8,1,2,10,9,3,4,5,6,13,11,12,14,15/E:(14,15)/F:m/E:m/CRV:13.5/rA:31nCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s5s9;s6;s10;d12;d12;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3286,.4925,0;-1.735,2.0001,0;0,3.0104,0;-5.1932,-.0101,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.5799,.9248,0;-4.0774,.0602,0;-1.7365,2.5001,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.6255,-.2613,0;

Duplicates DB05492_p0_t1;DB05492_p7_t0;DB05492_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t1.sdf

Formula	C₁₀H₁₆N₃O₂
MW	210.26
InChIKey	FKZUPMCBVURANR-HZTJZVSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.5433
PSA	85.49
MR	63.1148
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.73179
PM7_Total_Energy_ev	-2583.76111
PM7_Electronic_Energy_ev	-15591.31145
PM7_Dipole_Debye	25.84808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.016
PM7_LUMO_Energy_ev	-4.324
PM7_COSMO_Area_square_ang	251.81
PM7_COSMO_Volue_cubic_ang	258.51
PM7_Electron_Affinity_ev	4.324
PM7_Ionization_Energy_ev	11.016
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-7.67
PM7_Electronigativity_ev	7.67
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	8.790929468021519
OPENEYE_Name	3-(4-methyl-2-nitro-anilino)propylammonium
SMILES	c1cc(c(cc1C)N(=O)=O)NCCC[NH3+]
Canonical_SMILES	[NH3+]CCCNc1ccc(cc1N(=O)=O)C
InChI	1/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3/p+1/fC10H16N3O2/h11H/q+1
InChI_3D	1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3/p+1
AuxInfo	1/1/N:7,8,1,2,10,9,3,4,5,6,13,11,12,14,15/E:(14,15)/F:m/E:m/CRV:13.5/rA:31nCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s5s9;s6;s10;d12;d12;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3286,.4925,0;-1.735,2.0001,0;0,3.0104,0;-5.1932,-.0101,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.5799,.9248,0;-4.0774,.0602,0;-1.7365,2.5001,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.6255,-.2613,0;
Duplicates	DB05492_p0_t1;DB05492_p7_t0;DB05492_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t1.sdf