CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01706 (1938)

Formula C₅H₂BrClN₄

MW 233.45

InChIKey VLGHYTLGJNPTEN-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 11

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 2.09

logP 1.7688

PSA 54.46

MR 44.3937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.94608

PM7_Total_Energy_ev -1873.68789

PM7_Electronic_Energy_ev -8710.04504

PM7_Dipole_Debye 6.12398

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 182.73

PM7_COSMO_Volue_cubic_ang 181.49

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -5.84

PM7_Electronigativity_ev 5.84

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 4.039990523572613

OPENEYE_Name 2-bromo-6-chloro-7~{H}-purine

SMILES c1nc2c([nH]1)c(nc(n2)Br)Cl

Canonical_SMILES Brc1nc(Cl)c2c(n1)nc[nH]2

InChI 1/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)/f/h8H

InChI_3D 1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)

AuxInfo 1/1/N:1,2,4,3,5,11,10,9,6,8,7/F:m/rA:13nCCCCCNNNNClBrHH/rB:;d2;s2;;d1s3;s3d5;d4s5;s1s2;s4;s5;s1;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,.2786,0;

Duplicates DB01706

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01706.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01706.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01706.sdf

Formula	C₅H₂BrClN₄
MW	233.45
InChIKey	VLGHYTLGJNPTEN-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	11
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	2.09
logP	1.7688
PSA	54.46
MR	44.3937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.94608
PM7_Total_Energy_ev	-1873.68789
PM7_Electronic_Energy_ev	-8710.04504
PM7_Dipole_Debye	6.12398
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	182.73
PM7_COSMO_Volue_cubic_ang	181.49
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-5.84
PM7_Electronigativity_ev	5.84
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	4.039990523572613
OPENEYE_Name	2-bromo-6-chloro-7~{H}-purine
SMILES	c1nc2c([nH]1)c(nc(n2)Br)Cl
Canonical_SMILES	Brc1nc(Cl)c2c(n1)nc[nH]2
InChI	1/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)/f/h8H
InChI_3D	1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)
AuxInfo	1/1/N:1,2,4,3,5,11,10,9,6,8,7/F:m/rA:13nCCCCCNNNNClBrHH/rB:;d2;s2;;d1s3;s3d5;d4s5;s1s2;s4;s5;s1;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,.2786,0;
Duplicates	DB01706
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01706.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01706.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01706.sdf