CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13795 (11590)

Formula C₁₃H₁₅BrN₄O₂

MW 339.19

InChIKey BFCRRLMMHNLSCP-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.1739

PSA 96.28

MR 80.9778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.52895

PM7_Total_Energy_ev -3356.27452

PM7_Electronic_Energy_ev -23081.72666

PM7_Dipole_Debye 5.09251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 305.79

PM7_COSMO_Volue_cubic_ang 339.65

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.3885787545787545

OPENEYE_Name 5-[(4-bromo-3,5-dimethoxy-phenyl)methyl]pyrimidine-2,4-diamine

SMILES c1c(cc(c(c1OC)Br)OC)Cc2cnc(nc2N)N

Canonical_SMILES COc1cc(Cc2cnc(nc2N)N)cc(c1Br)OC

InChI 1/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)/f/h15-16H2

InChI_3D 1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,20,16,17,14,15,18,19/E:(1,2)(4,5)(9,10)(19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;s4s5;s3d10;d9s10;s9;s10;s6s11;s7s12;s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;/rC:-1.7264,-2.0024,0;-2.596,-.5011,0;0,1.0051,0;-1.7307,-1.0024,0;;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-.4337,1.2538,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.9485,-1.4356,0;-5.4472,-.5687,0;-5.6312,-1.2515,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB13795

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13795.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13795.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13795.sdf

Formula	C₁₃H₁₅BrN₄O₂
MW	339.19
InChIKey	BFCRRLMMHNLSCP-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.1739
PSA	96.28
MR	80.9778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.52895
PM7_Total_Energy_ev	-3356.27452
PM7_Electronic_Energy_ev	-23081.72666
PM7_Dipole_Debye	5.09251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	305.79
PM7_COSMO_Volue_cubic_ang	339.65
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.3885787545787545
OPENEYE_Name	5-[(4-bromo-3,5-dimethoxy-phenyl)methyl]pyrimidine-2,4-diamine
SMILES	c1c(cc(c(c1OC)Br)OC)Cc2cnc(nc2N)N
Canonical_SMILES	COc1cc(Cc2cnc(nc2N)N)cc(c1Br)OC
InChI	1/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)/f/h15-16H2
InChI_3D	1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,20,16,17,14,15,18,19/E:(1,2)(4,5)(9,10)(19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;s4s5;s3d10;d9s10;s9;s10;s6s11;s7s12;s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;/rC:-1.7264,-2.0024,0;-2.596,-.5011,0;0,1.0051,0;-1.7307,-1.0024,0;;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-.4337,1.2538,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.9485,-1.4356,0;-5.4472,-.5687,0;-5.6312,-1.2515,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB13795
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13795.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13795.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13795.sdf