CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08774_p0 (8404)

Formula C₁₇H₁₉N₅O

MW 309.37

InChIKey YBRZCAKSBYWZTC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.5541

PSA 80.06

MR 92.5661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.95331

PM7_Total_Energy_ev -3568.6251

PM7_Electronic_Energy_ev -28276.8611

PM7_Dipole_Debye 3.19898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 315.54

PM7_COSMO_Volue_cubic_ang 373.25

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.8603643600152227

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

SMILES c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3

Canonical_SMILES NC[C@@H]1OCCN(C1)c1c(cnc2c1cn[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)/f/h21H

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)/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:42cCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2621,2.8765,0;-2.3989,3.3816,0;-3.2621,1.8765,0;-1.5269,2.8815,0;-2.3901,1.3764,0;2.6938,1.3168,0;;1.736,1.0058,0;-1.5181,1.8764,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;.0005,3.7612,0;1.7355,3.7612,0;.0005,4.7664,0;1.7355,4.7664,0;2.3405,6.4085,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;.868,3.2637,0;2.6862,7.3468,0;.868,5.2741,0;-3.6958,3.1253,0;-2.4011,3.8816,0;-3.6947,1.6259,0;-1.0954,3.134,0;-2.3901,.8764,0;2.8483,1.7923,0;-.4327,-.2506,0;-.1696,3.291,0;-.492,3.8475,0;2.228,3.8475,0;1.9056,3.291,0;-.4917,4.6786,0;-.1724,5.2356,0;2.2277,4.6786,0;2.8097,6.2356,0;1.8713,6.5814,0;2.8483,-.7881,0;3.179,7.4317,0;2.3663,7.7311,0;

Duplicates DB08774_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p0.sdf

Formula	C₁₇H₁₉N₅O
MW	309.37
InChIKey	YBRZCAKSBYWZTC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.5541
PSA	80.06
MR	92.5661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.95331
PM7_Total_Energy_ev	-3568.6251
PM7_Electronic_Energy_ev	-28276.8611
PM7_Dipole_Debye	3.19898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	315.54
PM7_COSMO_Volue_cubic_ang	373.25
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.8603643600152227
OPENEYE_Name	[(2~{S},4~{S})-4-(5-phenyl-1~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
SMILES	c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3
Canonical_SMILES	NC[C@@H]1OCCN(C1)c1c(cnc2c1cn[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)/f/h21H
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)/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:42cCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2621,2.8765,0;-2.3989,3.3816,0;-3.2621,1.8765,0;-1.5269,2.8815,0;-2.3901,1.3764,0;2.6938,1.3168,0;;1.736,1.0058,0;-1.5181,1.8764,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;.0005,3.7612,0;1.7355,3.7612,0;.0005,4.7664,0;1.7355,4.7664,0;2.3405,6.4085,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;.868,3.2637,0;2.6862,7.3468,0;.868,5.2741,0;-3.6958,3.1253,0;-2.4011,3.8816,0;-3.6947,1.6259,0;-1.0954,3.134,0;-2.3901,.8764,0;2.8483,1.7923,0;-.4327,-.2506,0;-.1696,3.291,0;-.492,3.8475,0;2.228,3.8475,0;1.9056,3.291,0;-.4917,4.6786,0;-.1724,5.2356,0;2.2277,4.6786,0;2.8097,6.2356,0;1.8713,6.5814,0;2.8483,-.7881,0;3.179,7.4317,0;2.3663,7.7311,0;
Duplicates	DB08774_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08774_p0.sdf