CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08781_p0 (8413)

Formula C₁₁H₁₄BrN₅O

MW 312.17

InChIKey BJUBFXSKTBULRW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

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 0.04

logP 1.6496

PSA 80.06

MR 74.8301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.80095

PM7_Total_Energy_ev -2986.75141

PM7_Electronic_Energy_ev -20302.85459

PM7_Dipole_Debye 2.03157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 270.94

PM7_COSMO_Volue_cubic_ang 307.01

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.276527481932294

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

SMILES c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN

Canonical_SMILES NC[C@@H]1OCCN(C1)c1c(Br)cnc2c1cn[nH]2

InChI 1/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/f/h16H

InChI_3D 1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1

AuxInfo 1/1/N:7,9,11,1,2,8,10,3,5,4,6,18,16,12,13,14,15,17/F:m/rA:32cCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHH/rB:;s1;d3;d2s4;s3;;;s7;s8;s10;s2d6;d1;s6s13;s4s7s8;s11;s9s10;s5;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s16;s16;/rC:2.6938,1.3168,0;;1.736,1.0058,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;.0005,3.0112,0;1.7355,3.0112,0;.0005,4.0164,0;1.7355,4.0164,0;2.3405,5.6585,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;.868,2.5137,0;2.6862,6.5968,0;.868,4.5241,0;-.8675,1.5033,0;2.8483,1.7923,0;-.4327,-.2506,0;-.1696,2.541,0;-.492,3.0975,0;2.228,3.0975,0;1.9056,2.541,0;-.4917,3.9286,0;-.1724,4.4856,0;2.2277,3.9286,0;2.8097,5.4856,0;1.8713,5.8314,0;2.8483,-.7881,0;3.179,6.6817,0;2.3663,6.9811,0;

Duplicates DB08781_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p0.sdf

Formula	C₁₁H₁₄BrN₅O
MW	312.17
InChIKey	BJUBFXSKTBULRW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
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	0.04
logP	1.6496
PSA	80.06
MR	74.8301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.80095
PM7_Total_Energy_ev	-2986.75141
PM7_Electronic_Energy_ev	-20302.85459
PM7_Dipole_Debye	2.03157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	270.94
PM7_COSMO_Volue_cubic_ang	307.01
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.276527481932294
OPENEYE_Name	[(2~{S},4~{S})-4-(5-bromo-1~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
SMILES	c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN
Canonical_SMILES	NC[C@@H]1OCCN(C1)c1c(Br)cnc2c1cn[nH]2
InChI	1/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/f/h16H
InChI_3D	1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
AuxInfo	1/1/N:7,9,11,1,2,8,10,3,5,4,6,18,16,12,13,14,15,17/F:m/rA:32cCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHH/rB:;s1;d3;d2s4;s3;;;s7;s8;s10;s2d6;d1;s6s13;s4s7s8;s11;s9s10;s5;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s16;s16;/rC:2.6938,1.3168,0;;1.736,1.0058,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;.0005,3.0112,0;1.7355,3.0112,0;.0005,4.0164,0;1.7355,4.0164,0;2.3405,5.6585,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;.868,2.5137,0;2.6862,6.5968,0;.868,4.5241,0;-.8675,1.5033,0;2.8483,1.7923,0;-.4327,-.2506,0;-.1696,2.541,0;-.492,3.0975,0;2.228,3.0975,0;1.9056,2.541,0;-.4917,3.9286,0;-.1724,4.4856,0;2.2277,3.9286,0;2.8097,5.4856,0;1.8713,5.8314,0;2.8483,-.7881,0;3.179,6.6817,0;2.3663,6.9811,0;
Duplicates	DB08781_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p0.sdf