CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00117_p0_t0 (9)

Formula C₆H₉N₃O₂

MW 155.16

InChIKey HNDVDQJCIGZPNO-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP 0.0644

PSA 92

MR 37.6469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.92602

PM7_Total_Energy_ev -2007.45952

PM7_Electronic_Energy_ev -10007.60168

PM7_Dipole_Debye 6.29995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev 0.414

PM7_COSMO_Area_square_ang 179.21

PM7_COSMO_Volue_cubic_ang 183.71

PM7_Electron_Affinity_ev -0.414

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 2.115554328358209

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)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/h8,10H

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)/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,9,8,7,10,11/E:(10,11)/F:5,1,2,3,6,4,9,8,7,11,10/rA:20cCCCCCCNNNOOHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s4;s1;s2;s5;s5;s6;s8;s9;s9;s11;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;

Duplicates DB00117_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t0.sdf

Formula	C₆H₉N₃O₂
MW	155.16
InChIKey	HNDVDQJCIGZPNO-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	0.0644
PSA	92
MR	37.6469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.92602
PM7_Total_Energy_ev	-2007.45952
PM7_Electronic_Energy_ev	-10007.60168
PM7_Dipole_Debye	6.29995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	0.414
PM7_COSMO_Area_square_ang	179.21
PM7_COSMO_Volue_cubic_ang	183.71
PM7_Electron_Affinity_ev	-0.414
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	2.115554328358209
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)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/h8,10H
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)/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,9,8,7,10,11/E:(10,11)/F:5,1,2,3,6,4,9,8,7,11,10/rA:20cCCCCCCNNNOOHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s4;s1;s2;s5;s5;s6;s8;s9;s9;s11;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;
Duplicates	DB00117_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00117_p0_t0.sdf