CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04283 (4597)

Formula C₅H₃BrN₄O

MW 215.01

InChIKey ONXCBJOMYNPZNI-BVBTXPNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.4087

PSA 74.43

MR 42.2094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.36589

PM7_Total_Energy_ev -1916.23992

PM7_Electronic_Energy_ev -8963.35265

PM7_Dipole_Debye 3.12613

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 172.66

PM7_COSMO_Volue_cubic_ang 169.88

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -5.412

PM7_Electronigativity_ev 5.412

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 3.2991376436134265

OPENEYE_Name 2-bromo-1,7-dihydropurin-6-one

SMILES c1nc2c([nH]1)c(=O)[nH]c(n2)Br

Canonical_SMILES Brc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)/f/h7,10H

InChI_3D 1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,11,8,6,7,9,10/F:m/rA:14nCCCCCNNNNOBrHHH/rB:;d2;s2;;d1s3;s3d5;s1s2;s4s5;d4;s5;s1;s8;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;1.8258,-.1969,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,.2786,0;-1.3017,-.2592,0;

Duplicates DB04283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04283.sdf

Formula	C₅H₃BrN₄O
MW	215.01
InChIKey	ONXCBJOMYNPZNI-BVBTXPNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.4087
PSA	74.43
MR	42.2094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.36589
PM7_Total_Energy_ev	-1916.23992
PM7_Electronic_Energy_ev	-8963.35265
PM7_Dipole_Debye	3.12613
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	172.66
PM7_COSMO_Volue_cubic_ang	169.88
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-5.412
PM7_Electronigativity_ev	5.412
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	3.2991376436134265
OPENEYE_Name	2-bromo-1,7-dihydropurin-6-one
SMILES	c1nc2c([nH]1)c(=O)[nH]c(n2)Br
Canonical_SMILES	Brc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)/f/h7,10H
InChI_3D	1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,11,8,6,7,9,10/F:m/rA:14nCCCCCNNNNOBrHHH/rB:;d2;s2;;d1s3;s3d5;s1s2;s4s5;d4;s5;s1;s8;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;1.8258,-.1969,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,.2786,0;-1.3017,-.2592,0;
Duplicates	DB04283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04283.sdf