CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01438 (1613)

Formula C₁₁H₁₁N₅

MW 213.24

InChIKey QPFYXYFORQJZEC-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 3.8238

PSA 89.65

MR 63.6638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.94676

PM7_Total_Energy_ev -2428.81963

PM7_Electronic_Energy_ev -14569.63604

PM7_Dipole_Debye 0.48141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 246.62

PM7_COSMO_Volue_cubic_ang 249.66

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.7933738773415446

OPENEYE_Name 3-[(~{E})-phenylazo]pyridine-2,6-diamine

SMILES c1ccc(cc1)N=Nc2ccc(nc2N)N

Canonical_SMILES Nc1ccc(c(n1)N)/N=N/c1ccccc1

InChI 1/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/f/h12-13H2

InChI_3D 1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,12,13,14/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;s8;s9w13;s10;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;/rC:5.2044,-1.014,0;4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;;-.8675,.4975,0;3.4648,-.0063,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;5.6371,-1.2646,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB01438

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01438.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01438.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01438.sdf

Formula	C₁₁H₁₁N₅
MW	213.24
InChIKey	QPFYXYFORQJZEC-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	3.8238
PSA	89.65
MR	63.6638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.94676
PM7_Total_Energy_ev	-2428.81963
PM7_Electronic_Energy_ev	-14569.63604
PM7_Dipole_Debye	0.48141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	246.62
PM7_COSMO_Volue_cubic_ang	249.66
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.7933738773415446
OPENEYE_Name	3-[(~{E})-phenylazo]pyridine-2,6-diamine
SMILES	c1ccc(cc1)N=Nc2ccc(nc2N)N
Canonical_SMILES	Nc1ccc(c(n1)N)/N=N/c1ccccc1
InChI	1/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/f/h12-13H2
InChI_3D	1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,12,13,14/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;s8;s9w13;s10;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;/rC:5.2044,-1.014,0;4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;;-.8675,.4975,0;3.4648,-.0063,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;5.6371,-1.2646,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB01438
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01438.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01438.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01438.sdf