CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02168 (2431)

Formula C₅H₃BrN₄

MW 199.01

InChIKey CTGFGRDVWBZYNB-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.1154

PSA 54.46

MR 39.3837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.22587

PM7_Total_Energy_ev -1620.27178

PM7_Electronic_Energy_ev -7416.00041

PM7_Dipole_Debye 5.58206

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 162.01

PM7_COSMO_Volue_cubic_ang 159.07

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -5.826

PM7_Electronigativity_ev 5.826

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 3.8951429882946984

OPENEYE_Name 6-bromo-7~{H}-purine

SMILES c1nc2c(c(n1)Br)[nH]cn2

Canonical_SMILES Brc1ncnc2c1[nH]cn2

InChI 1/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)/f/h7H

InChI_3D 1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

AuxInfo 1/1/N:2,1,3,5,4,10,9,7,8,6/F:m/rA:13nCCCCCNNNNBrHHH/rB:;;d3;s3;d1s4;s1d5;d2s4;s2s3;s5;s1;s2;s9;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,.2786,0;

Duplicates DB02168

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02168.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02168.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02168.sdf

Formula	C₅H₃BrN₄
MW	199.01
InChIKey	CTGFGRDVWBZYNB-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.1154
PSA	54.46
MR	39.3837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.22587
PM7_Total_Energy_ev	-1620.27178
PM7_Electronic_Energy_ev	-7416.00041
PM7_Dipole_Debye	5.58206
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	162.01
PM7_COSMO_Volue_cubic_ang	159.07
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-5.826
PM7_Electronigativity_ev	5.826
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	3.8951429882946984
OPENEYE_Name	6-bromo-7~{H}-purine
SMILES	c1nc2c(c(n1)Br)[nH]cn2
Canonical_SMILES	Brc1ncnc2c1[nH]cn2
InChI	1/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)/f/h7H
InChI_3D	1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
AuxInfo	1/1/N:2,1,3,5,4,10,9,7,8,6/F:m/rA:13nCCCCCNNNNBrHHH/rB:;;d3;s3;d1s4;s1d5;d2s4;s2s3;s5;s1;s2;s9;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,.2786,0;
Duplicates	DB02168
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02168.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02168.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02168.sdf