CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08291_p0_t1 (7870)

Formula C₉H₁₄N₃O₂

MW 196.23

InChIKey GVGDDEYVTBKACE-QQCRTSJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

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 1.55

logP 1.2349

PSA 85.49

MR 58.1488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.91539

PM7_Total_Energy_ev -2433.62927

PM7_Electronic_Energy_ev -14004.56494

PM7_Dipole_Debye 25.09295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.29

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 233.32

PM7_COSMO_Volue_cubic_ang 237.4

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 11.29

PM7_Energy_Gap_ev 6.929

PM7_Global_Hardness_ev 3.4645

PM7_Global_Softness_ev 0.2886419396738346

PM7_Chemical_Potential_ev -7.8255

PM7_Electronigativity_ev 7.8255

PM7_Back_Donation_Energy_ev -0.866125

PM7_Electrophilicity_ev 8.83799253138981

OPENEYE_Name 3-(2-nitroanilino)propylammonium

SMILES c1ccc(c(c1)NCCC[NH3+])N(=O)=O

Canonical_SMILES [NH3+]CCCNc1ccccc1N(=O)=O

InChI 1/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1/fC9H14N3O2/h10H/q+1

InChI_3D 1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1

AuxInfo 1/1/N:1,2,7,3,4,9,8,5,6,12,10,11,13,14/E:(13,14)/F:m/E:m/CRV:12.5/rA:28nCCCCCCCCCNNN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5s8;s6;s9;d11;d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;4.0774,.0602,0;4.5799,.9248,0;1.7365,2.5001,0;4.9419,-.4423,0;5.4445,.4222,0;5.6255,-.2613,0;

Duplicates DB08291_p0_t1;DB08291_p7_t0;DB08291_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t1.sdf

Formula	C₉H₁₄N₃O₂
MW	196.23
InChIKey	GVGDDEYVTBKACE-QQCRTSJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
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	1.55
logP	1.2349
PSA	85.49
MR	58.1488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.91539
PM7_Total_Energy_ev	-2433.62927
PM7_Electronic_Energy_ev	-14004.56494
PM7_Dipole_Debye	25.09295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.29
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	233.32
PM7_COSMO_Volue_cubic_ang	237.4
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	11.29
PM7_Energy_Gap_ev	6.929
PM7_Global_Hardness_ev	3.4645
PM7_Global_Softness_ev	0.2886419396738346
PM7_Chemical_Potential_ev	-7.8255
PM7_Electronigativity_ev	7.8255
PM7_Back_Donation_Energy_ev	-0.866125
PM7_Electrophilicity_ev	8.83799253138981
OPENEYE_Name	3-(2-nitroanilino)propylammonium
SMILES	c1ccc(c(c1)NCCC[NH3+])N(=O)=O
Canonical_SMILES	[NH3+]CCCNc1ccccc1N(=O)=O
InChI	1/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1/fC9H14N3O2/h10H/q+1
InChI_3D	1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1
AuxInfo	1/1/N:1,2,7,3,4,9,8,5,6,12,10,11,13,14/E:(13,14)/F:m/E:m/CRV:12.5/rA:28nCCCCCCCCCNNN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5s8;s6;s9;d11;d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;4.0774,.0602,0;4.5799,.9248,0;1.7365,2.5001,0;4.9419,-.4423,0;5.4445,.4222,0;5.6255,-.2613,0;
Duplicates	DB08291_p0_t1;DB08291_p7_t0;DB08291_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t1.sdf