CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199174_s0_p0_t1 (2542126)

Formula C₅H₁₂N₃O₃

MW 162.17

InChIKey XYFFWJCXLKHVRN-JAIUORAKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -2.1373

PSA 106.4

MR 39.0156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.52569

PM7_Total_Energy_ev -2212.14917

PM7_Electronic_Energy_ev -10992.84286

PM7_Dipole_Debye 15.95631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.719

PM7_LUMO_Energy_ev -4.086

PM7_COSMO_Area_square_ang 196.81

PM7_COSMO_Volue_cubic_ang 196.04

PM7_Electron_Affinity_ev 4.086

PM7_Ionization_Energy_ev 12.719

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -8.4025

PM7_Electronigativity_ev 8.4025

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 8.17815432063014

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(2-nitrosoacetyl)amino]propyl]ammonium

SMILES C(=O)(CN=O)NCC(C[NH3+])O

Canonical_SMILES O[C@H](C[NH3+])CNC(=O)CN=O

InChI 1/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h4,9H,1-3,6H2,(H,7,10)/p+1/fC5H12N3O3/h6-7H/q+1

InChI_3D 1S/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h4,9H,1-3,6H2,(H,7,10)/p+1/t4-/m1/s1

AuxInfo 1/1/N:4,3,2,5,1,8,7,6,11,9,10/F:m/rA:23cCCCCCNNN+OOOHHHHHHHHHHHH/rB:s1;;;s3s4;s2;s1s3;s4;d1;d6;s5;s2;s2;s3;s3;s4;s4;s5;s7;s8;s8;s8;s11;/rC:;-.5,-.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1,-1.7321,0;-.5,.866,0;-4.5,.866,0;1,0,0;-.5,-2.5981,0;-2.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,1.366,0;-.25,1.299,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-2.067,-.384,0;

Duplicates CHEMBL5199174_s0_p0_t1;CHEMBL5199174_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t1.sdf

Formula	C₅H₁₂N₃O₃
MW	162.17
InChIKey	XYFFWJCXLKHVRN-JAIUORAKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-2.1373
PSA	106.4
MR	39.0156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.52569
PM7_Total_Energy_ev	-2212.14917
PM7_Electronic_Energy_ev	-10992.84286
PM7_Dipole_Debye	15.95631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.719
PM7_LUMO_Energy_ev	-4.086
PM7_COSMO_Area_square_ang	196.81
PM7_COSMO_Volue_cubic_ang	196.04
PM7_Electron_Affinity_ev	4.086
PM7_Ionization_Energy_ev	12.719
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-8.4025
PM7_Electronigativity_ev	8.4025
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	8.17815432063014
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2-nitrosoacetyl)amino]propyl]ammonium
SMILES	C(=O)(CN=O)NCC(C[NH3+])O
Canonical_SMILES	O[C@H](C[NH3+])CNC(=O)CN=O
InChI	1/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h4,9H,1-3,6H2,(H,7,10)/p+1/fC5H12N3O3/h6-7H/q+1
InChI_3D	1S/C5H11N3O3/c6-1-4(9)2-7-5(10)3-8-11/h4,9H,1-3,6H2,(H,7,10)/p+1/t4-/m1/s1
AuxInfo	1/1/N:4,3,2,5,1,8,7,6,11,9,10/F:m/rA:23cCCCCCNNN+OOOHHHHHHHHHHHH/rB:s1;;;s3s4;s2;s1s3;s4;d1;d6;s5;s2;s2;s3;s3;s4;s4;s5;s7;s8;s8;s8;s11;/rC:;-.5,-.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1,-1.7321,0;-.5,.866,0;-4.5,.866,0;1,0,0;-.5,-2.5981,0;-2.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,1.366,0;-.25,1.299,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-2.067,-.384,0;
Duplicates	CHEMBL5199174_s0_p0_t1;CHEMBL5199174_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199174_s0_p0_t1.sdf