CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07319 (6737)

Formula C₁₃H₁₀BrN₅

MW 316.16

InChIKey RXSSKAZHCZWJPP-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.7811

PSA 90.71

MR 79.2778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.53107

PM7_Total_Energy_ev -2884.28876

PM7_Electronic_Energy_ev -18960.26481

PM7_Dipole_Debye 1.77996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 279.07

PM7_COSMO_Volue_cubic_ang 298.62

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.207260246165743

OPENEYE_Name 6-(3-bromo-2-naphthyl)-1,3,5-triazine-2,4-diamine

SMILES c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br

Canonical_SMILES Nc1nc(N)nc(n1)c1cc2ccccc2cc1Br

InChI 1/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)/f/h15-16H2

InChI_3D 1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,17,18,14,15,16/E:(12,13)(15,16)(17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNNBrHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s9;;;d11s12;s11d13;d12s13;s12;s13;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;/rC:-4.3423,.4846,0;-4.3454,1.4903,0;-3.4729,-.0106,0;-3.479,2.0007,0;-1.737,-.0063,0;-1.7457,2.005,0;-2.6052,.4899,0;-2.6096,1.4956,0;-.8675,.4974,0;-.8719,1.5031,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-.0075,2.006,0;-4.7742,.2326,0;-4.7799,1.7377,0;-3.4715,-.5106,0;-3.4806,2.5007,0;-1.7355,-.5063,0;-1.7486,2.5049,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;

Duplicates DB07319

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07319.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07319.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07319.sdf

Formula	C₁₃H₁₀BrN₅
MW	316.16
InChIKey	RXSSKAZHCZWJPP-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.7811
PSA	90.71
MR	79.2778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.53107
PM7_Total_Energy_ev	-2884.28876
PM7_Electronic_Energy_ev	-18960.26481
PM7_Dipole_Debye	1.77996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	279.07
PM7_COSMO_Volue_cubic_ang	298.62
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.207260246165743
OPENEYE_Name	6-(3-bromo-2-naphthyl)-1,3,5-triazine-2,4-diamine
SMILES	c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br
Canonical_SMILES	Nc1nc(N)nc(n1)c1cc2ccccc2cc1Br
InChI	1/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)/f/h15-16H2
InChI_3D	1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,17,18,14,15,16/E:(12,13)(15,16)(17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNNBrHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s9;;;d11s12;s11d13;d12s13;s12;s13;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;/rC:-4.3423,.4846,0;-4.3454,1.4903,0;-3.4729,-.0106,0;-3.479,2.0007,0;-1.737,-.0063,0;-1.7457,2.005,0;-2.6052,.4899,0;-2.6096,1.4956,0;-.8675,.4974,0;-.8719,1.5031,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-.0075,2.006,0;-4.7742,.2326,0;-4.7799,1.7377,0;-3.4715,-.5106,0;-3.4806,2.5007,0;-1.7355,-.5063,0;-1.7486,2.5049,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;
Duplicates	DB07319
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07319.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07319.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07319.sdf