CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14018 (11763)

Formula C₇H₇BrN₄O₂

MW 259.06

InChIKey SKTFQHRVFFOHTQ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP -0.2772

PSA 72.68

MR 54.8377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.42841

PM7_Total_Energy_ev -2511.87351

PM7_Electronic_Energy_ev -13951.15926

PM7_Dipole_Debye 2.21844

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 215.75

PM7_COSMO_Volue_cubic_ang 224.59

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 3.019963049579046

OPENEYE_Name 8-bromo-1,3-dimethyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)Br)n(c(=O)n(c2=O)C)C

Canonical_SMILES Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C

InChI 1/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

AuxInfo 1/1/N:6,7,1,2,4,3,5,14,9,8,10,11,12,13/F:m/rA:21nCCCCCCCNNNNOOBrHHHHHHH/rB:d1;;s1;;;;s2d3;s1s3;s2s5s6;s4s5s7;d4;d5;s3;s6;s6;s6;s7;s7;s7;s9;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,.2786,0;

Duplicates DB14018

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14018.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14018.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14018.sdf

Formula	C₇H₇BrN₄O₂
MW	259.06
InChIKey	SKTFQHRVFFOHTQ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	-0.2772
PSA	72.68
MR	54.8377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.42841
PM7_Total_Energy_ev	-2511.87351
PM7_Electronic_Energy_ev	-13951.15926
PM7_Dipole_Debye	2.21844
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	215.75
PM7_COSMO_Volue_cubic_ang	224.59
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	3.019963049579046
OPENEYE_Name	8-bromo-1,3-dimethyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)Br)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
InChI	1/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
AuxInfo	1/1/N:6,7,1,2,4,3,5,14,9,8,10,11,12,13/F:m/rA:21nCCCCCCCNNNNOOBrHHHHHHH/rB:d1;;s1;;;;s2d3;s1s3;s2s5s6;s4s5s7;d4;d5;s3;s6;s6;s6;s7;s7;s7;s9;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,.2786,0;
Duplicates	DB14018
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14018.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14018.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14018.sdf