CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111683_p7 (12754)

Formula C₅H₁₆N₄O

MW 148.21

InChIKey GLTGOCYGCSNCCU-LSHLXSJCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 6

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 -1.97

logP -0.3926

PSA 109.77

MR 41.0004

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 353.46344

PM7_Total_Energy_ev -1853.1579

PM7_Electronic_Energy_ev -9641.77844

PM7_Dipole_Debye 12.65974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.477

PM7_LUMO_Energy_ev -7.232

PM7_COSMO_Area_square_ang 204.72

PM7_COSMO_Volue_cubic_ang 197.12

PM7_Electron_Affinity_ev 7.232

PM7_Ionization_Energy_ev 16.477

PM7_Energy_Gap_ev 9.245

PM7_Global_Hardness_ev 4.6225

PM7_Global_Softness_ev 0.21633315305570577

PM7_Chemical_Potential_ev -11.8545

PM7_Electronigativity_ev 11.8545

PM7_Back_Donation_Energy_ev -1.155625

PM7_Electrophilicity_ev 15.200559248242293

OPENEYE_Name (~{Z})-[amino-(hydroxyamino)methylene]-(4-azaniumylbutyl)ammonium

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

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

InChI 1/C5H14N4O/c6-3-1-2-4-8-5(7)9-10/h10H,1-4,6H2,(H3,7,8,9)/p+2/fC5H16N4O/h6,8-9H,7H2/q+2

InChI_3D 1S/C5H15N4O/c6-3-1-2-4-8-5(7)9-10/h8-10H,1-4,6-7H2/p+1/b8-5-

AuxInfo 1/1/N:3,2,5,4,1,8,7,6,9,10/F:m/rA:26nCCCCCN+NN+NOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s6;s8;/rC:;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,-.866,0;3.5,4.3301,0;-.5,.866,0;0,1.7321,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;3.433,3.2141,0;2.567,3.7141,0;-.25,-1.299,0;-1,-.866,0;3.067,4.5801,0;3.933,4.0801,0;-1,.866,0;-.25,2.1651,0;1.25,-.433,0;3.75,4.7631,0;

Duplicates CHEMBL111683_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p7.sdf

Formula	C₅H₁₆N₄O
MW	148.21
InChIKey	GLTGOCYGCSNCCU-LSHLXSJCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	6
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	-1.97
logP	-0.3926
PSA	109.77
MR	41.0004
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	353.46344
PM7_Total_Energy_ev	-1853.1579
PM7_Electronic_Energy_ev	-9641.77844
PM7_Dipole_Debye	12.65974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.477
PM7_LUMO_Energy_ev	-7.232
PM7_COSMO_Area_square_ang	204.72
PM7_COSMO_Volue_cubic_ang	197.12
PM7_Electron_Affinity_ev	7.232
PM7_Ionization_Energy_ev	16.477
PM7_Energy_Gap_ev	9.245
PM7_Global_Hardness_ev	4.6225
PM7_Global_Softness_ev	0.21633315305570577
PM7_Chemical_Potential_ev	-11.8545
PM7_Electronigativity_ev	11.8545
PM7_Back_Donation_Energy_ev	-1.155625
PM7_Electrophilicity_ev	15.200559248242293
OPENEYE_Name	(~{Z})-[amino-(hydroxyamino)methylene]-(4-azaniumylbutyl)ammonium
SMILES	C(=[NH+]CCCC[NH3+])(N)NO
Canonical_SMILES	N/C(=[NH]/CCCC[NH3+])/NO
InChI	1/C5H14N4O/c6-3-1-2-4-8-5(7)9-10/h10H,1-4,6H2,(H3,7,8,9)/p+2/fC5H16N4O/h6,8-9H,7H2/q+2
InChI_3D	1S/C5H15N4O/c6-3-1-2-4-8-5(7)9-10/h8-10H,1-4,6-7H2/p+1/b8-5-
AuxInfo	1/1/N:3,2,5,4,1,8,7,6,9,10/F:m/rA:26nCCCCCN+NN+NOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s6;s8;/rC:;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,-.866,0;3.5,4.3301,0;-.5,.866,0;0,1.7321,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;3.433,3.2141,0;2.567,3.7141,0;-.25,-1.299,0;-1,-.866,0;3.067,4.5801,0;3.933,4.0801,0;-1,.866,0;-.25,2.1651,0;1.25,-.433,0;3.75,4.7631,0;
Duplicates	CHEMBL111683_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p7.sdf