CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04151_p7 (4451)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey BRMWTNUJHUMWMS-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP -1.3423

PSA 82.76

MR 43.8059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.62832

PM7_Total_Energy_ev -2156.58993

PM7_Electronic_Energy_ev -11359.22843

PM7_Dipole_Debye 15.0549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 198.21

PM7_COSMO_Volue_cubic_ang 199.49

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.298126315491683

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

SMILES c1c(ncn1C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES Cn1cc(nc1)C[C@H]([NH3+])C(=O)O

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/h8H

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)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;.8057,1.5907,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.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;-.4671,-2.8628,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;

Duplicates DB04151_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p7.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	BRMWTNUJHUMWMS-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	-1.3423
PSA	82.76
MR	43.8059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.62832
PM7_Total_Energy_ev	-2156.58993
PM7_Electronic_Energy_ev	-11359.22843
PM7_Dipole_Debye	15.0549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	198.21
PM7_COSMO_Volue_cubic_ang	199.49
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.298126315491683
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1-methylimidazol-4-yl)propanoate
SMILES	c1c(ncn1C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	Cn1cc(nc1)C[C@H]([NH3+])C(=O)O
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/h8H
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)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;.8057,1.5907,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.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;-.4671,-2.8628,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;
Duplicates	DB04151_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04151_p7.sdf