CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05492_p0_t0 (5469)

Formula C₁₀H₁₅N₃O₂

MW 209.25

InChIKey FKZUPMCBVURANR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 2.8518

PSA 87.71

MR 60.2766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.95583

PM7_Total_Energy_ev -2577.14516

PM7_Electronic_Energy_ev -15517.65291

PM7_Dipole_Debye 3.67545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 248.75

PM7_COSMO_Volue_cubic_ang 258.14

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.9837199534763506

OPENEYE_Name ~{N}'-(4-methyl-2-nitro-phenyl)propane-1,3-diamine

SMILES c1cc(c(cc1C)[N+](=O)[O-])NCCCN

Canonical_SMILES NCCCNc1ccc(cc1[N](=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

InChI_3D 1S/C10H16N3O2/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,(H,14,15)

AuxInfo 1/0/N:7,8,1,2,9,10,3,4,5,6,11,12,13,14,15/E:(14,15)/CRV:13.5/rA:30nCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s5s10;s6;s13;d13;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/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;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1932,-.0101,0;-1.735,2.0001,0;0,3.0104,0;-.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;-4.0774,.0602,0;-4.5799,.9248,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-5.1917,-.5101,0;-5.6269,.2387,0;-1.7365,2.5001,0;

Duplicates DB05492_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t0.sdf

Formula	C₁₀H₁₅N₃O₂
MW	209.25
InChIKey	FKZUPMCBVURANR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	2.8518
PSA	87.71
MR	60.2766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.95583
PM7_Total_Energy_ev	-2577.14516
PM7_Electronic_Energy_ev	-15517.65291
PM7_Dipole_Debye	3.67545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	248.75
PM7_COSMO_Volue_cubic_ang	258.14
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.9837199534763506
OPENEYE_Name	~{N}'-(4-methyl-2-nitro-phenyl)propane-1,3-diamine
SMILES	c1cc(c(cc1C)[N+](=O)[O-])NCCCN
Canonical_SMILES	NCCCNc1ccc(cc1[N](=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
InChI_3D	1S/C10H16N3O2/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,(H,14,15)
AuxInfo	1/0/N:7,8,1,2,9,10,3,4,5,6,11,12,13,14,15/E:(14,15)/CRV:13.5/rA:30nCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s5s10;s6;s13;d13;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/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;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1932,-.0101,0;-1.735,2.0001,0;0,3.0104,0;-.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;-4.0774,.0602,0;-4.5799,.9248,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-5.1917,-.5101,0;-5.6269,.2387,0;-1.7365,2.5001,0;
Duplicates	DB05492_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05492_p0_t0.sdf