CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00117_p7_t0 (11)

Formula C₆H₉N₃O₂

MW 155.16

InChIKey HNDVDQJCIGZPNO-ZKXRSSAFNA-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 -39.22049

PM7_Total_Energy_ev -2006.79107

PM7_Electronic_Energy_ev -9944.08165

PM7_Dipole_Debye 14.32223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 177.54

PM7_COSMO_Volue_cubic_ang 175.41

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.4696695599862495

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoate

SMILES c1c(nc[nH]1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1c[nH]cn1

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/h7-8H

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:5,1,2,3,6,4,9,8,7,10,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNNN+OO-HHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s4;s1;s2;s5;s5;s6;s8;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;

Duplicates DB00117_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p7_t0.sdf

Formula	C₆H₉N₃O₂
MW	155.16
InChIKey	HNDVDQJCIGZPNO-ZKXRSSAFNA-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	-39.22049
PM7_Total_Energy_ev	-2006.79107
PM7_Electronic_Energy_ev	-9944.08165
PM7_Dipole_Debye	14.32223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	177.54
PM7_COSMO_Volue_cubic_ang	175.41
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.4696695599862495
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoate
SMILES	c1c(nc[nH]1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1c[nH]cn1
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/h7-8H
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:5,1,2,3,6,4,9,8,7,10,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNNN+OO-HHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s4;s1;s2;s5;s5;s6;s8;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;
Duplicates	DB00117_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p7_t0.sdf