CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08781_p7 (8414)

Formula C₁₁H₁₆BrN₅O

MW 314.18

InChIKey BJUBFXSKTBULRW-MKOASGCONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

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 0.37

logP -0.3484

PSA 82.93

MR 76.9825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 416.18545

PM7_Total_Energy_ev -2997.85086

PM7_Electronic_Energy_ev -20898.91214

PM7_Dipole_Debye 11.98726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.226

PM7_LUMO_Energy_ev -7.867

PM7_COSMO_Area_square_ang 275.23

PM7_COSMO_Volue_cubic_ang 311.54

PM7_Electron_Affinity_ev 7.867

PM7_Ionization_Energy_ev 15.226

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -11.5465

PM7_Electronigativity_ev 11.5465

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 18.116817808126104

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

SMILES c1c2c(c(c[nH+]c2[nH]n1)Br)N3CCOC(C3)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1OCCN(C1)c1c(Br)c[nH+]c2c1cn[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)/p+2/fC11H16BrN5O/h13-14,16H/q+2

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)/p+2/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:34cCCCCCCCCCCCN+NNNN+OBrHHHHHHHHHHHHHHHH/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;s12;s16;/rC:2.6938,-1.3184,0;;1.736,-1.0071,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;-.0003,-3.0007,0;1.7347,-3.0017,0;-.0009,-4.0059,0;1.7341,-4.0069,0;2.3382,-5.6493,0;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;2.6833,-6.5879,0;.8663,-4.5141,0;-.8653,-1.507,0;2.8483,-1.7939,0;-.4337,.2487,0;-.1702,-2.5304,0;-.4929,-3.0868,0;2.2271,-3.0883,0;1.905,-2.5316,0;-.4931,-3.9178,0;-.174,-4.475,0;2.2264,-3.9194,0;1.8689,-5.8219,0;2.8074,-5.4767,0;2.8483,.7865,0;2.2141,-6.7605,0;3.1526,-6.4153,0;.868,1.0079,0;2.8559,-7.0571,0;

Duplicates DB08781_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p7.sdf

Formula	C₁₁H₁₆BrN₅O
MW	314.18
InChIKey	BJUBFXSKTBULRW-MKOASGCONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
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	0.37
logP	-0.3484
PSA	82.93
MR	76.9825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	416.18545
PM7_Total_Energy_ev	-2997.85086
PM7_Electronic_Energy_ev	-20898.91214
PM7_Dipole_Debye	11.98726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.226
PM7_LUMO_Energy_ev	-7.867
PM7_COSMO_Area_square_ang	275.23
PM7_COSMO_Volue_cubic_ang	311.54
PM7_Electron_Affinity_ev	7.867
PM7_Ionization_Energy_ev	15.226
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-11.5465
PM7_Electronigativity_ev	11.5465
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	18.116817808126104
OPENEYE_Name	[(2~{S},4~{S})-4-(5-bromo-1~{H}-pyrazolo[3,4-b]pyridin-7-ium-4-yl)morpholin-2-yl]methylammonium
SMILES	c1c2c(c(c[nH+]c2[nH]n1)Br)N3CCOC(C3)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1OCCN(C1)c1c(Br)c[nH+]c2c1cn[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)/p+2/fC11H16BrN5O/h13-14,16H/q+2
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)/p+2/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:34cCCCCCCCCCCCN+NNNN+OBrHHHHHHHHHHHHHHHH/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;s12;s16;/rC:2.6938,-1.3184,0;;1.736,-1.0071,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;-.0003,-3.0007,0;1.7347,-3.0017,0;-.0009,-4.0059,0;1.7341,-4.0069,0;2.3382,-5.6493,0;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;2.6833,-6.5879,0;.8663,-4.5141,0;-.8653,-1.507,0;2.8483,-1.7939,0;-.4337,.2487,0;-.1702,-2.5304,0;-.4929,-3.0868,0;2.2271,-3.0883,0;1.905,-2.5316,0;-.4931,-3.9178,0;-.174,-4.475,0;2.2264,-3.9194,0;1.8689,-5.8219,0;2.8074,-5.4767,0;2.8483,.7865,0;2.2141,-6.7605,0;3.1526,-6.4153,0;.868,1.0079,0;2.8559,-7.0571,0;
Duplicates	DB08781_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08781_p7.sdf