CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197258_s0_t0 (2540118)

Formula C₁₀H₁₉N₃O₃

MW 229.28

InChIKey SEFNOCHAKJSWHV-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP 2.0024

PSA 108.27

MR 60.4217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.86213

PM7_Total_Energy_ev -2927.39531

PM7_Electronic_Energy_ev -17932.20575

PM7_Dipole_Debye 8.21854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 282.49

PM7_COSMO_Volue_cubic_ang 292.74

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -5.5885

PM7_Electronigativity_ev 5.5885

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 3.5087442141332437

OPENEYE_Name (~{Z})-[(1~{R},2~{R})-3-amino-2-hydroxy-1-methyl-3-oxo-propyl]imino-[(~{E})-hex-1-enyl]-oxido-ammonium

SMILES C(=C[N+](=NC(C)C(C(=O)N)O)[O-])CCCC

Canonical_SMILES C[C@@H](/N=[N](/C=C/CCCC)O)[C@H](C(=O)N)O

InChI 1/C10H19N3O3/c1-3-4-5-6-7-13(16)12-8(2)9(14)10(11)15/h6-9,14H,3-5H2,1-2H3,(H2,11,15)/f/h11H2

InChI_3D 1S/C10H20N3O3/c1-3-4-5-6-7-13(16)12-8(2)9(14)10(11)15/h6-9,14H,3-5H2,1-2H3,(H2,11,15)(H,12,16)/b7-6+/t8-,9-/m1/s1

AuxInfo 1/1/N:4,5,7,8,6,1,2,10,9,3,12,11,13,16,15,14/F:m/CRV:13.5/rA:35cCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s6s7;s3;s5s9;s10;s3;s2w11;s13;d3;s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s16;/rC:;-.5,-.866,0;-4,-1,0;-2,3.4641,0;-3,1,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-3,-1,0;-3,0,0;-2,0,0;-4.5,-.134,0;-1.5,-.866,0;-2,-1.7321,0;-4.5,-1.866,0;-3,-2,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-3.5,1,0;-2.5,1,0;-3,1.5,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1,0;-3.5,0,0;-4.25,.299,0;-5,-.134,0;-3.433,-2.25,0;

Duplicates CHEMBL5197258_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197258_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197258_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197258_s0_t0.sdf

Formula	C₁₀H₁₉N₃O₃
MW	229.28
InChIKey	SEFNOCHAKJSWHV-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	2.0024
PSA	108.27
MR	60.4217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.86213
PM7_Total_Energy_ev	-2927.39531
PM7_Electronic_Energy_ev	-17932.20575
PM7_Dipole_Debye	8.21854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	282.49
PM7_COSMO_Volue_cubic_ang	292.74
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-5.5885
PM7_Electronigativity_ev	5.5885
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	3.5087442141332437
OPENEYE_Name	(~{Z})-[(1~{R},2~{R})-3-amino-2-hydroxy-1-methyl-3-oxo-propyl]imino-[(~{E})-hex-1-enyl]-oxido-ammonium
SMILES	C(=C[N+](=NC(C)C(C(=O)N)O)[O-])CCCC
Canonical_SMILES	C[C@@H](/N=[N](/C=C/CCCC)O)[C@H](C(=O)N)O
InChI	1/C10H19N3O3/c1-3-4-5-6-7-13(16)12-8(2)9(14)10(11)15/h6-9,14H,3-5H2,1-2H3,(H2,11,15)/f/h11H2
InChI_3D	1S/C10H20N3O3/c1-3-4-5-6-7-13(16)12-8(2)9(14)10(11)15/h6-9,14H,3-5H2,1-2H3,(H2,11,15)(H,12,16)/b7-6+/t8-,9-/m1/s1
AuxInfo	1/1/N:4,5,7,8,6,1,2,10,9,3,12,11,13,16,15,14/F:m/CRV:13.5/rA:35cCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s6s7;s3;s5s9;s10;s3;s2w11;s13;d3;s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s16;/rC:;-.5,-.866,0;-4,-1,0;-2,3.4641,0;-3,1,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-3,-1,0;-3,0,0;-2,0,0;-4.5,-.134,0;-1.5,-.866,0;-2,-1.7321,0;-4.5,-1.866,0;-3,-2,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-3.5,1,0;-2.5,1,0;-3,1.5,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1,0;-3.5,0,0;-4.25,.299,0;-5,-.134,0;-3.433,-2.25,0;
Duplicates	CHEMBL5197258_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197258_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197258_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197258_s0_t0.sdf