CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50154_p0_t1 (14337)

Formula C₄H₁₅N₅O₂

MW 165.19

InChIKey YNRCBOXEDICOIX-NJSVDKNONA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.44

logP -2.5465

PSA 123.7

MR 39.5402

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 405.32387

PM7_Total_Energy_ev -2194.50164

PM7_Electronic_Energy_ev -11918.81749

PM7_Dipole_Debye 15.25538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.963

PM7_LUMO_Energy_ev -7.609

PM7_COSMO_Area_square_ang 204.81

PM7_COSMO_Volue_cubic_ang 202.78

PM7_Electron_Affinity_ev 7.609

PM7_Ionization_Energy_ev 15.963

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -11.786

PM7_Electronigativity_ev 11.786

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 16.62793823318171

OPENEYE_Name (~{Z})-[bis(2-azaniumylethyl)amino]-hydroxyimino-oxido-ammonium

SMILES C(C[NH3+])N(CC[NH3+])[N+](=NO)[O-]

Canonical_SMILES [NH3+]CCN(/[N](=N/O)/O)CC[NH3+]

InChI 1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2/p+2/fC4H15N5O2/h5-6H/q+2

InChI_3D 1S/C4H14N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2,(H,7,11)/p+2

AuxInfo 1/1/N:3,4,1,2,8,9,5,6,7,11,10/E:(1,2)(3,4)(5,6)/F:m/E:m/CRV:9.5/rA:26nCCCCNNN+N+N+O-OHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s2;w5s6;s3;s4;s7;s5;s1;s1;s2;s2;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s11;/rC:;-1.5,.866,0;1,0,0;-2,1.7321,0;-1,-1.7321,0;-1,0,0;-1.5,-.866,0;1,-1,0;-2.5,2.5981,0;-2.5,-.866,0;-1.5,-2.5981,0;0,-.5,0;0,.5,0;-1.933,.616,0;-1.067,1.116,0;1.5,0,0;1,.5,0;-1.567,1.9821,0;-2.433,1.4821,0;1.5,-1,0;.5,-1,0;1,-1.5,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-1.25,-3.0311,0;

Duplicates ChEBI50154_p0_t1;ChEBI50154_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t1.sdf

Formula	C₄H₁₅N₅O₂
MW	165.19
InChIKey	YNRCBOXEDICOIX-NJSVDKNONA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.44
logP	-2.5465
PSA	123.7
MR	39.5402
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	405.32387
PM7_Total_Energy_ev	-2194.50164
PM7_Electronic_Energy_ev	-11918.81749
PM7_Dipole_Debye	15.25538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.963
PM7_LUMO_Energy_ev	-7.609
PM7_COSMO_Area_square_ang	204.81
PM7_COSMO_Volue_cubic_ang	202.78
PM7_Electron_Affinity_ev	7.609
PM7_Ionization_Energy_ev	15.963
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-11.786
PM7_Electronigativity_ev	11.786
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	16.62793823318171
OPENEYE_Name	(~{Z})-[bis(2-azaniumylethyl)amino]-hydroxyimino-oxido-ammonium
SMILES	C(C[NH3+])N(CC[NH3+])[N+](=NO)[O-]
Canonical_SMILES	[NH3+]CCN(/[N](=N/O)/O)CC[NH3+]
InChI	1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2/p+2/fC4H15N5O2/h5-6H/q+2
InChI_3D	1S/C4H14N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2,(H,7,11)/p+2
AuxInfo	1/1/N:3,4,1,2,8,9,5,6,7,11,10/E:(1,2)(3,4)(5,6)/F:m/E:m/CRV:9.5/rA:26nCCCCNNN+N+N+O-OHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s2;w5s6;s3;s4;s7;s5;s1;s1;s2;s2;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s11;/rC:;-1.5,.866,0;1,0,0;-2,1.7321,0;-1,-1.7321,0;-1,0,0;-1.5,-.866,0;1,-1,0;-2.5,2.5981,0;-2.5,-.866,0;-1.5,-2.5981,0;0,-.5,0;0,.5,0;-1.933,.616,0;-1.067,1.116,0;1.5,0,0;1,.5,0;-1.567,1.9821,0;-2.433,1.4821,0;1.5,-1,0;.5,-1,0;1,-1.5,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-1.25,-3.0311,0;
Duplicates	ChEBI50154_p0_t1;ChEBI50154_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t1.sdf