CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08291_p0_t0 (7869)

Formula C₉H₁₃N₃O₂

MW 195.22

InChIKey GVGDDEYVTBKACE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.5434

PSA 87.71

MR 55.3106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.58207

PM7_Total_Energy_ev -2427.03782

PM7_Electronic_Energy_ev -13932.27454

PM7_Dipole_Debye 3.46454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 229.73

PM7_COSMO_Volue_cubic_ang 237.44

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.0691766211604095

OPENEYE_Name ~{N}'-(2-nitrophenyl)propane-1,3-diamine

SMILES c1ccc(c(c1)NCCCN)[N+](=O)[O-]

Canonical_SMILES NCCCNc1ccccc1[N](=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

InChI_3D 1S/C9H14N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2,(H,13,14)

AuxInfo 1/0/N:1,2,7,3,4,8,9,5,6,10,11,12,13,14/E:(13,14)/CRV:12.5/rA:27nCCCCCCCCCNNN+O-OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5s9;s6;s12;d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;3.7154,1.4273,0;3.2128,.5628,0;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 DB08291_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t0.sdf

Formula	C₉H₁₃N₃O₂
MW	195.22
InChIKey	GVGDDEYVTBKACE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.5434
PSA	87.71
MR	55.3106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.58207
PM7_Total_Energy_ev	-2427.03782
PM7_Electronic_Energy_ev	-13932.27454
PM7_Dipole_Debye	3.46454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	229.73
PM7_COSMO_Volue_cubic_ang	237.44
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.0691766211604095
OPENEYE_Name	~{N}'-(2-nitrophenyl)propane-1,3-diamine
SMILES	c1ccc(c(c1)NCCCN)[N+](=O)[O-]
Canonical_SMILES	NCCCNc1ccccc1[N](=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
InChI_3D	1S/C9H14N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2,(H,13,14)
AuxInfo	1/0/N:1,2,7,3,4,8,9,5,6,10,11,12,13,14/E:(13,14)/CRV:12.5/rA:27nCCCCCCCCCNNN+O-OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5s9;s6;s12;d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;3.7154,1.4273,0;3.2128,.5628,0;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	DB08291_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08291_p0_t0.sdf