CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108555_p0_t1 (9165)

Formula C₄H₁₄N₄O

MW 134.18

InChIKey HYBLXYGPQAIGPY-LHZFXGEJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -0.7827

PSA 109.77

MR 36.1934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.2039

PM7_Total_Energy_ev -1702.82423

PM7_Electronic_Energy_ev -8319.63757

PM7_Dipole_Debye 12.90717

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.755

PM7_LUMO_Energy_ev -7.523

PM7_COSMO_Area_square_ang 185.94

PM7_COSMO_Volue_cubic_ang 175.29

PM7_Electron_Affinity_ev 7.523

PM7_Ionization_Energy_ev 16.755

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -12.139

PM7_Electronigativity_ev 12.139

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 15.961364926343155

OPENEYE_Name (~{Z})-[amino-(hydroxyamino)methylene]-(3-azaniumylpropyl)ammonium

SMILES C(=[NH+]CCC[NH3+])(N)NO

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

InChI 1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+2/fC4H14N4O/h5,7-8H,6H2/q+2

InChI_3D 1S/C4H13N4O/c5-2-1-3-7-4(6)8-9/h7-9H,1-3,5-6H2/p+1/b7-4-

AuxInfo 1/1/N:2,4,3,1,8,5,7,6,9/F:m/rA:23nCCCCNNN+N+OHHHHHHHHHHHHHH/rB:;s2;s2;s1;s1;w1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/rC:;2,1.7321,0;1.5,.866,0;2.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;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;1.25,-.433,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;-.25,2.1651,0;

Duplicates CHEMBL108555_p0_t1;CHEMBL108555_p7_t0;CHEMBL108555_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t1.sdf

Formula	C₄H₁₄N₄O
MW	134.18
InChIKey	HYBLXYGPQAIGPY-LHZFXGEJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-0.7827
PSA	109.77
MR	36.1934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.2039
PM7_Total_Energy_ev	-1702.82423
PM7_Electronic_Energy_ev	-8319.63757
PM7_Dipole_Debye	12.90717
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.755
PM7_LUMO_Energy_ev	-7.523
PM7_COSMO_Area_square_ang	185.94
PM7_COSMO_Volue_cubic_ang	175.29
PM7_Electron_Affinity_ev	7.523
PM7_Ionization_Energy_ev	16.755
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-12.139
PM7_Electronigativity_ev	12.139
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	15.961364926343155
OPENEYE_Name	(~{Z})-[amino-(hydroxyamino)methylene]-(3-azaniumylpropyl)ammonium
SMILES	C(=[NH+]CCC[NH3+])(N)NO
Canonical_SMILES	N/C(=[NH]/CCC[NH3+])/NO
InChI	1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+2/fC4H14N4O/h5,7-8H,6H2/q+2
InChI_3D	1S/C4H13N4O/c5-2-1-3-7-4(6)8-9/h7-9H,1-3,5-6H2/p+1/b7-4-
AuxInfo	1/1/N:2,4,3,1,8,5,7,6,9/F:m/rA:23nCCCCNNN+N+OHHHHHHHHHHHHHH/rB:;s2;s2;s1;s1;w1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/rC:;2,1.7321,0;1.5,.866,0;2.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;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;1.25,-.433,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;-.25,2.1651,0;
Duplicates	CHEMBL108555_p0_t1;CHEMBL108555_p7_t0;CHEMBL108555_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t1.sdf