CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50154_p7_t0 (14338)

Formula C₄H₁₅N₅O₂

MW 165.19

InChIKey HMRRJTFDJAVRMR-NJSVDKNONA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -2.9402

PSA 111.42

MR 40.5317

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 392.40806

PM7_Total_Energy_ev -2195.10095

PM7_Electronic_Energy_ev -11982.01457

PM7_Dipole_Debye 13.39267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.892

PM7_LUMO_Energy_ev -7.249

PM7_COSMO_Area_square_ang 205.05

PM7_COSMO_Volue_cubic_ang 206.32

PM7_Electron_Affinity_ev 7.249

PM7_Ionization_Energy_ev 15.892

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -11.5705

PM7_Electronigativity_ev 11.5705

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 15.489583506884184

OPENEYE_Name 2-[2-azaniumylethyl-[hydroxy(nitroso)amino]amino]ethylammonium

SMILES C(CN(CC[NH3+])N(N=O)O)[NH3+]

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

InChI 1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2/p+2/fC4H15N5O2/h5-6H/q+2

InChI_3D 1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2/p+2

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,11/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:26nCCCCNN+N+NNOOHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s3s4;s5s8;d5;s9;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s11;s6;s7;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;2,-1.7321,0;-1,0,0;3.5,2.5981,0;2,0,0;2.5,-.866,0;2.5,-2.5981,0;3.5,-.866,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;-1,.5,0;-1.5,0,0;3.067,2.8481,0;3.933,2.3481,0;3.75,-.433,0;-1,-.5,0;3.75,3.0311,0;

Duplicates ChEBI50154_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p7_t0.sdf

Formula	C₄H₁₅N₅O₂
MW	165.19
InChIKey	HMRRJTFDJAVRMR-NJSVDKNONA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-2.9402
PSA	111.42
MR	40.5317
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	392.40806
PM7_Total_Energy_ev	-2195.10095
PM7_Electronic_Energy_ev	-11982.01457
PM7_Dipole_Debye	13.39267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.892
PM7_LUMO_Energy_ev	-7.249
PM7_COSMO_Area_square_ang	205.05
PM7_COSMO_Volue_cubic_ang	206.32
PM7_Electron_Affinity_ev	7.249
PM7_Ionization_Energy_ev	15.892
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-11.5705
PM7_Electronigativity_ev	11.5705
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	15.489583506884184
OPENEYE_Name	2-[2-azaniumylethyl-[hydroxy(nitroso)amino]amino]ethylammonium
SMILES	C(CN(CC[NH3+])N(N=O)O)[NH3+]
Canonical_SMILES	[NH3+]CCN(N(N=O)O)CC[NH3+]
InChI	1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2/p+2/fC4H15N5O2/h5-6H/q+2
InChI_3D	1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2/p+2
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,11/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:26nCCCCNN+N+NNOOHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s3s4;s5s8;d5;s9;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s11;s6;s7;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;2,-1.7321,0;-1,0,0;3.5,2.5981,0;2,0,0;2.5,-.866,0;2.5,-2.5981,0;3.5,-.866,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;-1,.5,0;-1.5,0,0;3.067,2.8481,0;3.933,2.3481,0;3.75,-.433,0;-1,-.5,0;3.75,3.0311,0;
Duplicates	ChEBI50154_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p7_t0.sdf