CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08774_p7 (8405)

Formula C₁₇H₂₁N₅O

MW 311.39

InChIKey YBRZCAKSBYWZTC-GMWBOXBANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 0.5561

PSA 82.93

MR 94.7185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 425.47307

PM7_Total_Energy_ev -3580.05553

PM7_Electronic_Energy_ev -29026.50403

PM7_Dipole_Debye 11.87836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.704

PM7_LUMO_Energy_ev -7.406

PM7_COSMO_Area_square_ang 319.9

PM7_COSMO_Volue_cubic_ang 379.78

PM7_Electron_Affinity_ev 7.406

PM7_Ionization_Energy_ev 14.704

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -11.055

PM7_Electronigativity_ev 11.055

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 16.74609824609482

OPENEYE_Name [(2~{S},4~{S})-4-(5-phenyl-1~{H}-pyrazolo[3,4-b]pyridin-7-ium-4-yl)morpholin-2-yl]methylammonium

SMILES c1ccc(cc1)c2c[nH+]c3c(c2N4CCOC(C4)C[NH3+])cn[nH]3

Canonical_SMILES [NH3+]C[C@@H]1OCCN(C1)c1c(c[nH+]c2c1cn[nH]2)c1ccccc1

InChI 1/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/p+2/fC17H21N5O/h18-19,21H/q+2

InChI_3D 1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/p+2/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,13,15,17,7,6,14,9,16,10,8,11,12,22,18,19,20,21,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+NNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d4s5;d7s9;d8s10;s8;;;s13;s14;s16;s7d12;d6;s12s19;s11s13s14;s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;s22;s22;s18;s22;/rC:-3.254,-2.8906,0;-3.2583,-1.8905,0;-2.3887,-3.3919,0;-2.3884,-1.3867,0;-1.5188,-2.8881,0;2.6938,-1.3184,0;;1.736,-1.0071,0;-1.5143,-1.8829,0;0,-1.0058,0;.868,-1.5037,0;1.736,0,0;-.0008,-3.7507,0;1.7342,-3.7517,0;-.0013,-4.7559,0;1.7337,-4.7569,0;2.3377,-6.3993,0;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;.867,-3.2537,0;2.6829,-7.3379,0;.8659,-5.2641,0;-3.6866,-3.1412,0;-3.692,-1.6418,0;-2.3887,-3.8919,0;-2.3906,-.8867,0;-1.0862,-3.1387,0;2.8483,-1.7939,0;-.4337,.2487,0;-.1706,-3.2804,0;-.4933,-3.8368,0;2.2267,-3.8383,0;1.9046,-3.2816,0;-.4935,-4.6678,0;-.1745,-5.225,0;2.2259,-4.6694,0;1.8685,-6.5719,0;2.807,-6.2267,0;2.8483,.7865,0;2.2137,-7.5105,0;3.1522,-7.1653,0;.868,1.0079,0;2.8555,-7.8071,0;

Duplicates DB08774_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p7.sdf

Formula	C₁₇H₂₁N₅O
MW	311.39
InChIKey	YBRZCAKSBYWZTC-GMWBOXBANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	0.5561
PSA	82.93
MR	94.7185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	425.47307
PM7_Total_Energy_ev	-3580.05553
PM7_Electronic_Energy_ev	-29026.50403
PM7_Dipole_Debye	11.87836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.704
PM7_LUMO_Energy_ev	-7.406
PM7_COSMO_Area_square_ang	319.9
PM7_COSMO_Volue_cubic_ang	379.78
PM7_Electron_Affinity_ev	7.406
PM7_Ionization_Energy_ev	14.704
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-11.055
PM7_Electronigativity_ev	11.055
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	16.74609824609482
OPENEYE_Name	[(2~{S},4~{S})-4-(5-phenyl-1~{H}-pyrazolo[3,4-b]pyridin-7-ium-4-yl)morpholin-2-yl]methylammonium
SMILES	c1ccc(cc1)c2c[nH+]c3c(c2N4CCOC(C4)C[NH3+])cn[nH]3
Canonical_SMILES	[NH3+]C[C@@H]1OCCN(C1)c1c(c[nH+]c2c1cn[nH]2)c1ccccc1
InChI	1/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/p+2/fC17H21N5O/h18-19,21H/q+2
InChI_3D	1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/p+2/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,13,15,17,7,6,14,9,16,10,8,11,12,22,18,19,20,21,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+NNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d4s5;d7s9;d8s10;s8;;;s13;s14;s16;s7d12;d6;s12s19;s11s13s14;s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;s22;s22;s18;s22;/rC:-3.254,-2.8906,0;-3.2583,-1.8905,0;-2.3887,-3.3919,0;-2.3884,-1.3867,0;-1.5188,-2.8881,0;2.6938,-1.3184,0;;1.736,-1.0071,0;-1.5143,-1.8829,0;0,-1.0058,0;.868,-1.5037,0;1.736,0,0;-.0008,-3.7507,0;1.7342,-3.7517,0;-.0013,-4.7559,0;1.7337,-4.7569,0;2.3377,-6.3993,0;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;.867,-3.2537,0;2.6829,-7.3379,0;.8659,-5.2641,0;-3.6866,-3.1412,0;-3.692,-1.6418,0;-2.3887,-3.8919,0;-2.3906,-.8867,0;-1.0862,-3.1387,0;2.8483,-1.7939,0;-.4337,.2487,0;-.1706,-3.2804,0;-.4933,-3.8368,0;2.2267,-3.8383,0;1.9046,-3.2816,0;-.4935,-4.6678,0;-.1745,-5.225,0;2.2259,-4.6694,0;1.8685,-6.5719,0;2.807,-6.2267,0;2.8483,.7865,0;2.2137,-7.5105,0;3.1522,-7.1653,0;.868,1.0079,0;2.8555,-7.8071,0;
Duplicates	DB08774_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p7.sdf