CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03071_p7 (3346)

Formula C₈H₁₃N₃O₃

MW 199.21

InChIKey GYCBVEGTLQBIBF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP -0.7154

PSA 102.99

MR 50.7949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.80298

PM7_Total_Energy_ev -2601.70157

PM7_Electronic_Energy_ev -15453.57698

PM7_Dipole_Debye 6.81134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 216.14

PM7_COSMO_Volue_cubic_ang 229.81

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.235

PM7_Global_Hardness_ev 4.6175

PM7_Global_Softness_ev 0.2165674066053059

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.154375

PM7_Electrophilicity_ev 2.2412507038440714

OPENEYE_Name 2-[2-[(1~{S})-1-azaniumylethyl]-5-hydroxy-4-methyl-imidazol-1-yl]acetate

SMILES c1(c(n(c(n1)C(C)[NH3+])CC(=O)[O-])O)C

Canonical_SMILES OC(=O)Cn1c(O)c(nc1[C@@H]([NH3+])C)C

InChI 1/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/f/h9H

InChI_3D 1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/p+1/t4-/m0/s1

AuxInfo 1/1/N:6,5,7,8,1,4,3,2,11,9,10,12,14,13/E:(12,13)/F:m/E:m/rA:27cCCCCCCCCNNN+OOO-HHHHHHHHHHHHH/rB:d1;;;s1;;s4;s3s6;s1d3;s2s3s7;s8;d4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s11;s13;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;-.5889,-.8082,0;2.5723,.3082,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;1.3629,4.0439,0;-1.2577,1.2606,0;-.3691,4.0413,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;3.0622,2.0431,0;3.3699,1.0917,0;-1.6291,.9258,0;3.6918,1.7213,0;

Duplicates DB03071_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p7.sdf

Formula	C₈H₁₃N₃O₃
MW	199.21
InChIKey	GYCBVEGTLQBIBF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	-0.7154
PSA	102.99
MR	50.7949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.80298
PM7_Total_Energy_ev	-2601.70157
PM7_Electronic_Energy_ev	-15453.57698
PM7_Dipole_Debye	6.81134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	216.14
PM7_COSMO_Volue_cubic_ang	229.81
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.235
PM7_Global_Hardness_ev	4.6175
PM7_Global_Softness_ev	0.2165674066053059
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.154375
PM7_Electrophilicity_ev	2.2412507038440714
OPENEYE_Name	2-[2-[(1~{S})-1-azaniumylethyl]-5-hydroxy-4-methyl-imidazol-1-yl]acetate
SMILES	c1(c(n(c(n1)C(C)[NH3+])CC(=O)[O-])O)C
Canonical_SMILES	OC(=O)Cn1c(O)c(nc1[C@@H]([NH3+])C)C
InChI	1/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/f/h9H
InChI_3D	1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/p+1/t4-/m0/s1
AuxInfo	1/1/N:6,5,7,8,1,4,3,2,11,9,10,12,14,13/E:(12,13)/F:m/E:m/rA:27cCCCCCCCCNNN+OOO-HHHHHHHHHHHHH/rB:d1;;;s1;;s4;s3s6;s1d3;s2s3s7;s8;d4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s11;s13;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;-.5889,-.8082,0;2.5723,.3082,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;1.3629,4.0439,0;-1.2577,1.2606,0;-.3691,4.0413,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;3.0622,2.0431,0;3.3699,1.0917,0;-1.6291,.9258,0;3.6918,1.7213,0;
Duplicates	DB03071_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p7.sdf