CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195568_m2_t0 (2538297)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey XFUQAMIAEFTNLN-IBLKHJHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP -0.3403

PSA 61.69

MR 45.5536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.21077

PM7_Total_Energy_ev -2217.094

PM7_Electronic_Energy_ev -12442.59814

PM7_Dipole_Debye 10.73291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.393

PM7_LUMO_Energy_ev -4.147

PM7_COSMO_Area_square_ang 217.05

PM7_COSMO_Volue_cubic_ang 227.62

PM7_Electron_Affinity_ev 4.147

PM7_Ionization_Energy_ev 13.393

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -8.77

PM7_Electronigativity_ev 8.77

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 8.318505299589011

OPENEYE_Name 2-[[(2~{E})-2-hydroxyiminoacetyl]amino]ethyl-trimethyl-ammonium

SMILES C(=NO)C(=O)NCC[N+](C)(C)C

Canonical_SMILES O/N=C/C(=O)NCC[N+](C)(C)C

InChI 1/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h6H,4-5H2,1-3H3,(H-,8,11,12)/p+1/fC7H16N3O2/h8,12H/q+1

InChI_3D 1S/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h6H,4-5H2,1-3H3,(H-,8,11,12)/p+1

AuxInfo 1/2/N:3,4,5,6,7,1,2,9,8,10,11,12/E:(1,2,3)/F:m/E:m/CRV:10+1,12-1/rA:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;w1;s2s6;s3s4s5s7;d2;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s12;/rC:;-.5,-.866,0;4,-1.7321,0;3,-.7321,0;3,-2.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,.866,0;0,-1.7321,0;3,-1.7321,0;-1.5,-.866,0;0,1.7321,0;.5,0,0;4,-2.2321,0;4,-1.2321,0;4.5,-1.7321,0;3.5,-.7321,0;2.5,-.7321,0;3,-.2321,0;2.5,-2.7321,0;3.5,-2.7321,0;3,-3.2321,0;1,-2.2321,0;1,-1.2321,0;2,-1.2321,0;2,-2.2321,0;-.25,-2.1651,0;-.25,2.1651,0;

Duplicates CHEMBL5195568_m2_t0;CHEMBL5222322_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t0.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	XFUQAMIAEFTNLN-IBLKHJHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	-0.3403
PSA	61.69
MR	45.5536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.21077
PM7_Total_Energy_ev	-2217.094
PM7_Electronic_Energy_ev	-12442.59814
PM7_Dipole_Debye	10.73291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.393
PM7_LUMO_Energy_ev	-4.147
PM7_COSMO_Area_square_ang	217.05
PM7_COSMO_Volue_cubic_ang	227.62
PM7_Electron_Affinity_ev	4.147
PM7_Ionization_Energy_ev	13.393
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-8.77
PM7_Electronigativity_ev	8.77
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	8.318505299589011
OPENEYE_Name	2-[[(2~{E})-2-hydroxyiminoacetyl]amino]ethyl-trimethyl-ammonium
SMILES	C(=NO)C(=O)NCC[N+](C)(C)C
Canonical_SMILES	O/N=C/C(=O)NCC[N+](C)(C)C
InChI	1/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h6H,4-5H2,1-3H3,(H-,8,11,12)/p+1/fC7H16N3O2/h8,12H/q+1
InChI_3D	1S/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h6H,4-5H2,1-3H3,(H-,8,11,12)/p+1
AuxInfo	1/2/N:3,4,5,6,7,1,2,9,8,10,11,12/E:(1,2,3)/F:m/E:m/CRV:10+1,12-1/rA:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;w1;s2s6;s3s4s5s7;d2;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s12;/rC:;-.5,-.866,0;4,-1.7321,0;3,-.7321,0;3,-2.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,.866,0;0,-1.7321,0;3,-1.7321,0;-1.5,-.866,0;0,1.7321,0;.5,0,0;4,-2.2321,0;4,-1.2321,0;4.5,-1.7321,0;3.5,-.7321,0;2.5,-.7321,0;3,-.2321,0;2.5,-2.7321,0;3.5,-2.7321,0;3,-3.2321,0;1,-2.2321,0;1,-1.2321,0;2,-1.2321,0;2,-2.2321,0;-.25,-2.1651,0;-.25,2.1651,0;
Duplicates	CHEMBL5195568_m2_t0;CHEMBL5222322_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t0.sdf