CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04197_p0 (4504)

Formula C₄H₁₃N₄O

MW 133.17

InChIKey HYBLXYGPQAIGPY-UUJSQZJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -0.9969

PSA 98.28

MR 35.2307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.01477

PM7_Total_Energy_ev -1698.47872

PM7_Electronic_Energy_ev -8339.31325

PM7_Dipole_Debye 12.97364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.48

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 178.27

PM7_COSMO_Volue_cubic_ang 170.61

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 11.48

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -7.5805

PM7_Electronigativity_ev 7.5805

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 7.3681215861007825

OPENEYE_Name 3-[(~{E})-[amino-(hydroxyamino)methylene]amino]propylammonium

SMILES C(=NCCC[NH3+])(N)NO

Canonical_SMILES N/C(=NCCC[NH3+])/NO

InChI 1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1/fC4H13N4O/h5,8H,6H2/q+1

InChI_3D 1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1

AuxInfo 1/1/N:2,4,3,1,8,6,5,7,9/F:m/rA:22nCCCCNNNN+OHHHHHHHHHHHHH/rB:;s2;s2;w1s3;s1;s1;s4;s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;2,1.7321,0;1.5,.866,0;2.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;3,3.4641,0;0,1.7321,0;1.567,1.9821,0;2.433,1.4821,0;1.933,.616,0;1.067,1.116,0;2.067,2.8481,0;2.933,2.3481,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;-.25,2.1651,0;

Duplicates DB04197_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04197_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04197_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04197_p0.sdf

Formula	C₄H₁₃N₄O
MW	133.17
InChIKey	HYBLXYGPQAIGPY-UUJSQZJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-0.9969
PSA	98.28
MR	35.2307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.01477
PM7_Total_Energy_ev	-1698.47872
PM7_Electronic_Energy_ev	-8339.31325
PM7_Dipole_Debye	12.97364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.48
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	178.27
PM7_COSMO_Volue_cubic_ang	170.61
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	11.48
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-7.5805
PM7_Electronigativity_ev	7.5805
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	7.3681215861007825
OPENEYE_Name	3-[(~{E})-[amino-(hydroxyamino)methylene]amino]propylammonium
SMILES	C(=NCCC[NH3+])(N)NO
Canonical_SMILES	N/C(=NCCC[NH3+])/NO
InChI	1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1/fC4H13N4O/h5,8H,6H2/q+1
InChI_3D	1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1
AuxInfo	1/1/N:2,4,3,1,8,6,5,7,9/F:m/rA:22nCCCCNNNN+OHHHHHHHHHHHHH/rB:;s2;s2;w1s3;s1;s1;s4;s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;2,1.7321,0;1.5,.866,0;2.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;3,3.4641,0;0,1.7321,0;1.567,1.9821,0;2.433,1.4821,0;1.933,.616,0;1.067,1.116,0;2.067,2.8481,0;2.933,2.3481,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;-.25,2.1651,0;
Duplicates	DB04197_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04197_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04197_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04197_p0.sdf