CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04168_t0 (4472)

Formula C₁₀H₈BrN₃O

MW 266.1

InChIKey CIUUIPMOFZIWIZ-DXMPFREMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.3628

PSA 71.77

MR 62.3981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.56246

PM7_Total_Energy_ev -2411.67734

PM7_Electronic_Energy_ev -13873.58581

PM7_Dipole_Debye 10.13336

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 231.72

PM7_COSMO_Volue_cubic_ang 247.2

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.8253998180110367

OPENEYE_Name 2-amino-5-bromo-6-phenyl-1~{H}-pyrimidin-4-one

SMILES c1ccc(cc1)c2c(c(=O)nc([nH]2)N)Br

Canonical_SMILES O=c1nc(N)[nH]c(c1Br)c1ccccc1

InChI 1/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)/f/h13H,12H2

InChI_3D 1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,15,13,12,11,14/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNNOBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;s9d10;s7s10;s10;d9;s8;s1;s2;s3;s4;s5;s12;s13;s13;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-.8675,1.5026,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;.8674,-1.4976,0;-.8653,-.5012,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;.8674,2.0126,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB04168_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t0.sdf

Formula	C₁₀H₈BrN₃O
MW	266.1
InChIKey	CIUUIPMOFZIWIZ-DXMPFREMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.3628
PSA	71.77
MR	62.3981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.56246
PM7_Total_Energy_ev	-2411.67734
PM7_Electronic_Energy_ev	-13873.58581
PM7_Dipole_Debye	10.13336
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	231.72
PM7_COSMO_Volue_cubic_ang	247.2
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.8253998180110367
OPENEYE_Name	2-amino-5-bromo-6-phenyl-1~{H}-pyrimidin-4-one
SMILES	c1ccc(cc1)c2c(c(=O)nc([nH]2)N)Br
Canonical_SMILES	O=c1nc(N)[nH]c(c1Br)c1ccccc1
InChI	1/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)/f/h13H,12H2
InChI_3D	1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,15,13,12,11,14/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNNOBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;s9d10;s7s10;s10;d9;s8;s1;s2;s3;s4;s5;s12;s13;s13;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-.8675,1.5026,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;.8674,-1.4976,0;-.8653,-.5012,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;.8674,2.0126,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB04168_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t0.sdf