CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04151_p0 (4450)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey BRMWTNUJHUMWMS-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.84

logP 0.0748

PSA 81.14

MR 42.5482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.64267

PM7_Total_Energy_ev -2157.22807

PM7_Electronic_Energy_ev -11453.76715

PM7_Dipole_Debye 6.98445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev 0.576

PM7_COSMO_Area_square_ang 199.31

PM7_COSMO_Volue_cubic_ang 206.68

PM7_Electron_Affinity_ev -0.576

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 10.024

PM7_Global_Hardness_ev 5.012

PM7_Global_Softness_ev 0.19952114924181963

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.253

PM7_Electrophilicity_ev 1.963098164405427

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

SMILES c1c(ncn1C)CC(C(=O)O)N

Canonical_SMILES Cn1cc(nc1)C[C@@H](C(=O)O)N

InChI 1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:5,6,1,2,3,7,4,10,8,9,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;.8057,1.5907,0;-.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;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;

Duplicates DB04151_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p0.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	BRMWTNUJHUMWMS-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.84
logP	0.0748
PSA	81.14
MR	42.5482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.64267
PM7_Total_Energy_ev	-2157.22807
PM7_Electronic_Energy_ev	-11453.76715
PM7_Dipole_Debye	6.98445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	0.576
PM7_COSMO_Area_square_ang	199.31
PM7_COSMO_Volue_cubic_ang	206.68
PM7_Electron_Affinity_ev	-0.576
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	10.024
PM7_Global_Hardness_ev	5.012
PM7_Global_Softness_ev	0.19952114924181963
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.253
PM7_Electrophilicity_ev	1.963098164405427
OPENEYE_Name	(2~{S})-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
SMILES	c1c(ncn1C)CC(C(=O)O)N
Canonical_SMILES	Cn1cc(nc1)C[C@@H](C(=O)O)N
InChI	1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:5,6,1,2,3,7,4,10,8,9,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;.8057,1.5907,0;-.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;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;
Duplicates	DB04151_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p0.sdf