CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04442_t0 (4755)

Formula C₁₃H₁₂N₅O

MW 254.27

InChIKey PUOKYJMONGPAIM-FHTOKMLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.2165

PSA 113.58

MR 74.3772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.60647

PM7_Total_Energy_ev -2978.26491

PM7_Electronic_Energy_ev -19331.91085

PM7_Dipole_Debye 12.98757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.669

PM7_LUMO_Energy_ev -4.459

PM7_COSMO_Area_square_ang 270.16

PM7_COSMO_Volue_cubic_ang 284.73

PM7_Electron_Affinity_ev 4.459

PM7_Ionization_Energy_ev 11.669

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -8.064

PM7_Electronigativity_ev 8.064

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 9.019153398058252

OPENEYE_Name [amino-[2-(2-oxo-1~{H}-pyridin-3-yl)-1~{H}-benzimidazol-5-yl]methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3ccc[nH]c3=O

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)nc([nH]2)c1ccc[nH]c1=O

InChI 1/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1/fC13H12N5O/h16-17H,14-15H2/q+1

InChI_3D 1S/C13H12N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,14-15H2,(H,16,19)(H,17,18)

AuxInfo 1/1/N:8,9,1,2,10,3,4,11,6,5,13,7,12,17,18,16,15,14,19/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;d8;s7d9;s11;s4;s5d7;s6s7;s10s12;s13;d13;d12;s1;s2;s3;s8;s9;s10;s15;s16;s17;s17;s18;s18;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;5.787,.3662,0;4.787,.3618,0;6.291,-.5035,0;4.2858,-.5035,0;4.7897,-1.3733,0;-.8653,-1.507,0;2.6938,-1.3184,0;2.6938,.311,0;5.7948,-1.3777,0;-.8639,-2.507,0;-1.732,-1.0082,0;4.2885,-2.2386,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.0358,.8,0;4.5364,.7944,0;6.791,-.5013,0;2.8483,.7865,0;6.0455,-1.8104,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;

Duplicates DB04442_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t0.sdf

Formula	C₁₃H₁₂N₅O
MW	254.27
InChIKey	PUOKYJMONGPAIM-FHTOKMLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.2165
PSA	113.58
MR	74.3772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.60647
PM7_Total_Energy_ev	-2978.26491
PM7_Electronic_Energy_ev	-19331.91085
PM7_Dipole_Debye	12.98757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.669
PM7_LUMO_Energy_ev	-4.459
PM7_COSMO_Area_square_ang	270.16
PM7_COSMO_Volue_cubic_ang	284.73
PM7_Electron_Affinity_ev	4.459
PM7_Ionization_Energy_ev	11.669
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-8.064
PM7_Electronigativity_ev	8.064
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	9.019153398058252
OPENEYE_Name	[amino-[2-(2-oxo-1~{H}-pyridin-3-yl)-1~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3ccc[nH]c3=O
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)nc([nH]2)c1ccc[nH]c1=O
InChI	1/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1/fC13H12N5O/h16-17H,14-15H2/q+1
InChI_3D	1S/C13H12N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,14-15H2,(H,16,19)(H,17,18)
AuxInfo	1/1/N:8,9,1,2,10,3,4,11,6,5,13,7,12,17,18,16,15,14,19/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;d8;s7d9;s11;s4;s5d7;s6s7;s10s12;s13;d13;d12;s1;s2;s3;s8;s9;s10;s15;s16;s17;s17;s18;s18;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;5.787,.3662,0;4.787,.3618,0;6.291,-.5035,0;4.2858,-.5035,0;4.7897,-1.3733,0;-.8653,-1.507,0;2.6938,-1.3184,0;2.6938,.311,0;5.7948,-1.3777,0;-.8639,-2.507,0;-1.732,-1.0082,0;4.2885,-2.2386,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.0358,.8,0;4.5364,.7944,0;6.791,-.5013,0;2.8483,.7865,0;6.0455,-1.8104,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;
Duplicates	DB04442_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t0.sdf