CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03071_p0 (3345)

Formula C₈H₁₃N₃O₃

MW 199.21

InChIKey GYCBVEGTLQBIBF-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 0.7017

PSA 101.37

MR 49.5372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.76175

PM7_Total_Energy_ev -2602.39698

PM7_Electronic_Energy_ev -15154.32702

PM7_Dipole_Debye 1.33983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev 0.405

PM7_COSMO_Area_square_ang 223.78

PM7_COSMO_Volue_cubic_ang 236.5

PM7_Electron_Affinity_ev -0.405

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 1.9118365593736406

OPENEYE_Name 2-[2-[(1~{S})-1-aminoethyl]-5-hydroxy-4-methyl-imidazol-1-yl]acetic acid

SMILES c1(c(n(c(n1)C(C)N)CC(=O)O)O)C

Canonical_SMILES OC(=O)Cn1c(nc(c1O)C)[C@@H](N)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/h12H

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)/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:6,5,7,8,1,4,3,2,11,9,10,14,12,13/rA:27cCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;;;s1;;s4;s3s6;s1d3;s2s3s7;s8;d4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s11;s13;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;-.5889,-.8082,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;2.5723,.3082,0;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;3.3699,1.0917,0;3.0622,2.0431,0;3.6918,1.7213,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;2.2373,-.0629,0;3.0613,.2036,0;-1.6291,.9258,0;-.3699,4.5413,0;

Duplicates DB03071_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p0.sdf

Formula	C₈H₁₃N₃O₃
MW	199.21
InChIKey	GYCBVEGTLQBIBF-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	0.7017
PSA	101.37
MR	49.5372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.76175
PM7_Total_Energy_ev	-2602.39698
PM7_Electronic_Energy_ev	-15154.32702
PM7_Dipole_Debye	1.33983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	0.405
PM7_COSMO_Area_square_ang	223.78
PM7_COSMO_Volue_cubic_ang	236.5
PM7_Electron_Affinity_ev	-0.405
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	1.9118365593736406
OPENEYE_Name	2-[2-[(1~{S})-1-aminoethyl]-5-hydroxy-4-methyl-imidazol-1-yl]acetic acid
SMILES	c1(c(n(c(n1)C(C)N)CC(=O)O)O)C
Canonical_SMILES	OC(=O)Cn1c(nc(c1O)C)[C@@H](N)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/h12H
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)/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:6,5,7,8,1,4,3,2,11,9,10,14,12,13/rA:27cCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;;;s1;;s4;s3s6;s1d3;s2s3s7;s8;d4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s11;s13;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;-.5889,-.8082,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;2.5723,.3082,0;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;3.3699,1.0917,0;3.0622,2.0431,0;3.6918,1.7213,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;2.2373,-.0629,0;3.0613,.2036,0;-1.6291,.9258,0;-.3699,4.5413,0;
Duplicates	DB03071_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03071_p0.sdf