CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04168_t1 (4473)

Formula C₁₀H₈BrN₃O

MW 266.1

InChIKey CIUUIPMOFZIWIZ-RWJRRMEYNA-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 24.82164

PM7_Total_Energy_ev -2412.05948

PM7_Electronic_Energy_ev -13865.81597

PM7_Dipole_Debye 5.6572

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 231.63

PM7_COSMO_Volue_cubic_ang 246.63

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.757308222012058

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

SMILES c1ccc(cc1)c2c(c(=O)[nH]c(n2)N)Br

Canonical_SMILES Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br

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/h14H,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;;s9s10;s7d10;s10;d9;s8;s1;s2;s3;s4;s5;s11;s13;s13;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.8675,1.5026,0;-.8653,-.5012,0;.8674,-4.008,0;-.4327,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;

Duplicates DB04168_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t1.sdf

Formula	C₁₀H₈BrN₃O
MW	266.1
InChIKey	CIUUIPMOFZIWIZ-RWJRRMEYNA-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	24.82164
PM7_Total_Energy_ev	-2412.05948
PM7_Electronic_Energy_ev	-13865.81597
PM7_Dipole_Debye	5.6572
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	231.63
PM7_COSMO_Volue_cubic_ang	246.63
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.757308222012058
OPENEYE_Name	2-amino-5-bromo-4-phenyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)c2c(c(=O)[nH]c(n2)N)Br
Canonical_SMILES	Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br
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/h14H,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;;s9s10;s7d10;s10;d9;s8;s1;s2;s3;s4;s5;s11;s13;s13;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.8675,1.5026,0;-.8653,-.5012,0;.8674,-4.008,0;-.4327,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;
Duplicates	DB04168_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04168_t1.sdf