CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04442_t1 (4756)

Formula C₁₃H₁₂N₅O

MW 254.27

InChIKey PUOKYJMONGPAIM-VKUPONTHNA-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 187.42813

PM7_Total_Energy_ev -2978.22942

PM7_Electronic_Energy_ev -19352.02329

PM7_Dipole_Debye 13.09389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.723

PM7_LUMO_Energy_ev -4.529

PM7_COSMO_Area_square_ang 270.82

PM7_COSMO_Volue_cubic_ang 284.32

PM7_Electron_Affinity_ev 4.529

PM7_Ionization_Energy_ev 11.723

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -8.126

PM7_Electronigativity_ev 8.126

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 9.178742841256602

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

SMILES c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)c3ccc[nH]c3=O

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)[nH]c(n2)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/h16,18H,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;s5s7;s6d7;s10s12;s13;d13;d12;s1;s2;s3;s8;s9;s10;s14;s16;s17;s17;s18;s18;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;5.787,1.372,0;4.787,1.3676,0;6.291,.5023,0;4.2858,.5023,0;4.7897,-.3675,0;-.8675,1.5033,0;2.6938,1.3168,0;2.6938,-.3126,0;5.7948,-.3719,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2885,-1.2328,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.0358,1.8058,0;4.5364,1.8002,0;6.791,.5045,0;2.8483,1.7923,0;6.0455,-.8046,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;-.4381,2.7545,0;

Duplicates DB04442_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t1.sdf

Formula	C₁₃H₁₂N₅O
MW	254.27
InChIKey	PUOKYJMONGPAIM-VKUPONTHNA-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	187.42813
PM7_Total_Energy_ev	-2978.22942
PM7_Electronic_Energy_ev	-19352.02329
PM7_Dipole_Debye	13.09389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.723
PM7_LUMO_Energy_ev	-4.529
PM7_COSMO_Area_square_ang	270.82
PM7_COSMO_Volue_cubic_ang	284.32
PM7_Electron_Affinity_ev	4.529
PM7_Ionization_Energy_ev	11.723
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-8.126
PM7_Electronigativity_ev	8.126
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	9.178742841256602
OPENEYE_Name	[amino-[2-(2-oxo-1~{H}-pyridin-3-yl)-3~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)c3ccc[nH]c3=O
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)[nH]c(n2)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/h16,18H,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;s5s7;s6d7;s10s12;s13;d13;d12;s1;s2;s3;s8;s9;s10;s14;s16;s17;s17;s18;s18;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;5.787,1.372,0;4.787,1.3676,0;6.291,.5023,0;4.2858,.5023,0;4.7897,-.3675,0;-.8675,1.5033,0;2.6938,1.3168,0;2.6938,-.3126,0;5.7948,-.3719,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2885,-1.2328,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.0358,1.8058,0;4.5364,1.8002,0;6.791,.5045,0;2.8483,1.7923,0;6.0455,-.8046,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;-.4381,2.7545,0;
Duplicates	DB04442_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04442_t1.sdf