CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00117_p0_t1 (10)

Formula C₆H₉N₃O₂

MW 155.16

InChIKey HNDVDQJCIGZPNO-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.62

logP -1.3527

PSA 93.62

MR 38.9046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.73417

PM7_Total_Energy_ev -2006.55157

PM7_Electronic_Energy_ev -9913.47159

PM7_Dipole_Debye 8.40254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 178.89

PM7_COSMO_Volue_cubic_ang 180.32

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.544703290529695

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1cnc[nH]1

InChI 1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/f/h7,9H

InChI_3D 1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,9,7,8,10,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNNN+O-OHHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;s6;s4;d4;s1;s2;s5;s5;s6;s8;s9;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates DB00117_p0_t1;DB00117_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t1.sdf

Formula	C₆H₉N₃O₂
MW	155.16
InChIKey	HNDVDQJCIGZPNO-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.62
logP	-1.3527
PSA	93.62
MR	38.9046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.73417
PM7_Total_Energy_ev	-2006.55157
PM7_Electronic_Energy_ev	-9913.47159
PM7_Dipole_Debye	8.40254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	178.89
PM7_COSMO_Volue_cubic_ang	180.32
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.544703290529695
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1cnc[nH]1
InChI	1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/f/h7,9H
InChI_3D	1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,9,7,8,10,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNNN+O-OHHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;s6;s4;d4;s1;s2;s5;s5;s6;s8;s9;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	DB00117_p0_t1;DB00117_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t1.sdf