CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109460_s0_p7_t0 (10159)

Formula C₁₀H₁₁N₃O₂

MW 205.22

InChIKey GJAUPFFJSSNHQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -1.361

PSA 88.04

MR 59.1132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.21969

PM7_Total_Energy_ev -2492.62866

PM7_Electronic_Energy_ev -14237.62924

PM7_Dipole_Debye 9.56394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -4.821

PM7_COSMO_Area_square_ang 220.73

PM7_COSMO_Volue_cubic_ang 234.87

PM7_Electron_Affinity_ev 4.821

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 4.023

PM7_Global_Hardness_ev 2.0115

PM7_Global_Softness_ev 0.49714143673875216

PM7_Chemical_Potential_ev -6.8325

PM7_Electronigativity_ev 6.8325

PM7_Back_Donation_Energy_ev -0.502875

PM7_Electrophilicity_ev 11.604040827740493

OPENEYE_Name (2~{S})-2-amino-3-(benzimidazol-2-ylium-2-yl)propanoate

SMILES c1ccc2=N[C+](N=c2c1)CC(C(=O)[O-])N

Canonical_SMILES N[C@H](C(=O)O)C[C@@H]1N=c2c(=N1)cccc2

InChI 1/C10H9N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6H,5,11H2

InChI_3D 1S/C10H11N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6,9H,5,11H2,(H,14,15)/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,13,11,12,14,15/E:(1,2)(3,4)(7,8)(12,13)(14,15)/CRV:9+1,15-1/rA:24cCCCCCCC+CCCNNNOO-HHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;s7;s8s9;d5s7;d6s7;s10;d8;s8;s1;s2;s3;s4;s9;s9;s10;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.2857,.4965,0;4.2858,-.5035,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.2858,-.5034,0;6.1517,.9966,0;4.4197,.9965,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.2858,-1.0035,0;6.5358,-.0704,0;6.5358,-.9364,0;

Duplicates CHEMBL109460_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109460_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109460_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109460_s0_p7_t0.sdf

Formula	C₁₀H₁₁N₃O₂
MW	205.22
InChIKey	GJAUPFFJSSNHQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-1.361
PSA	88.04
MR	59.1132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.21969
PM7_Total_Energy_ev	-2492.62866
PM7_Electronic_Energy_ev	-14237.62924
PM7_Dipole_Debye	9.56394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-4.821
PM7_COSMO_Area_square_ang	220.73
PM7_COSMO_Volue_cubic_ang	234.87
PM7_Electron_Affinity_ev	4.821
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	4.023
PM7_Global_Hardness_ev	2.0115
PM7_Global_Softness_ev	0.49714143673875216
PM7_Chemical_Potential_ev	-6.8325
PM7_Electronigativity_ev	6.8325
PM7_Back_Donation_Energy_ev	-0.502875
PM7_Electrophilicity_ev	11.604040827740493
OPENEYE_Name	(2~{S})-2-amino-3-(benzimidazol-2-ylium-2-yl)propanoate
SMILES	c1ccc2=N[C+](N=c2c1)CC(C(=O)[O-])N
Canonical_SMILES	N[C@H](C(=O)O)C[C@@H]1N=c2c(=N1)cccc2
InChI	1/C10H9N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6H,5,11H2
InChI_3D	1S/C10H11N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6,9H,5,11H2,(H,14,15)/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,13,11,12,14,15/E:(1,2)(3,4)(7,8)(12,13)(14,15)/CRV:9+1,15-1/rA:24cCCCCCCC+CCCNNNOO-HHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;s7;s8s9;d5s7;d6s7;s10;d8;s8;s1;s2;s3;s4;s9;s9;s10;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.2857,.4965,0;4.2858,-.5035,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.2858,-.5034,0;6.1517,.9966,0;4.4197,.9965,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.2858,-1.0035,0;6.5358,-.0704,0;6.5358,-.9364,0;
Duplicates	CHEMBL109460_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109460_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109460_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109460_s0_p7_t0.sdf