CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02288_t0 (2552)

Formula C₁₅H₁₃BrN₄O

MW 345.2

InChIKey XKCHOMIJYLHXLI-PRSVRUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.3047

PSA 100.95

MR 88.4455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.95681

PM7_Total_Energy_ev -3278.1465

PM7_Electronic_Energy_ev -22298.948

PM7_Dipole_Debye 28.69056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.703

PM7_LUMO_Energy_ev -2.167

PM7_COSMO_Area_square_ang 315.08

PM7_COSMO_Volue_cubic_ang 338.21

PM7_Electron_Affinity_ev 2.167

PM7_Ionization_Energy_ev 6.703

PM7_Energy_Gap_ev 4.536

PM7_Global_Hardness_ev 2.268

PM7_Global_Softness_ev 0.4409171075837742

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -0.567

PM7_Electrophilicity_ev 4.336248897707231

OPENEYE_Name 2-[5-[amino(azaniumylidene)methyl]-1~{H}-benzimidazol-2-yl]-6-bromo-4-methyl-phenolate

SMILES c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C

Canonical_SMILES Cc1cc(Br)c(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2])N)O

InChI 1/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)/f/h21h,19H,17-18H2

InChI_3D 1S/C15H14BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,17-18H2,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,2,3,5,4,8,7,6,12,10,9,11,14,13,21,18,19,17,16,20/E:(17,18)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNN+O-BrHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5;s4;s2d9;s6;s5d11;s6;s7;s8;s9d13;s10s13;s14;d14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s17;s18;s18;s19;s19;/rC:;.868,.5079,0;4.7871,-1.3688,0;.868,-1.5037,0;6.291,-.5033,0;4.2858,-.5035,0;0,-1.0058,0;5.7871,-1.3731,0;1.736,-1.0071,0;1.736,0,0;4.7896,.3663,0;5.7947,.3708,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2847,-2.2406,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;4.2883,1.2315,0;6.296,1.2361,0;-.4337,.2487,0;.868,1.0079,0;4.5365,-1.8015,0;.8677,-2.0037,0;6.791,-.5055,0;6.7184,-1.9918,0;5.851,-2.4893,0;6.5334,-2.6743,0;2.8483,.7865,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;

Duplicates DB02288_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t0.sdf

Formula	C₁₅H₁₃BrN₄O
MW	345.2
InChIKey	XKCHOMIJYLHXLI-PRSVRUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.3047
PSA	100.95
MR	88.4455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.95681
PM7_Total_Energy_ev	-3278.1465
PM7_Electronic_Energy_ev	-22298.948
PM7_Dipole_Debye	28.69056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.703
PM7_LUMO_Energy_ev	-2.167
PM7_COSMO_Area_square_ang	315.08
PM7_COSMO_Volue_cubic_ang	338.21
PM7_Electron_Affinity_ev	2.167
PM7_Ionization_Energy_ev	6.703
PM7_Energy_Gap_ev	4.536
PM7_Global_Hardness_ev	2.268
PM7_Global_Softness_ev	0.4409171075837742
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-0.567
PM7_Electrophilicity_ev	4.336248897707231
OPENEYE_Name	2-[5-[amino(azaniumylidene)methyl]-1~{H}-benzimidazol-2-yl]-6-bromo-4-methyl-phenolate
SMILES	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C
Canonical_SMILES	Cc1cc(Br)c(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2])N)O
InChI	1/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)/f/h21h,19H,17-18H2
InChI_3D	1S/C15H14BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,17-18H2,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,2,3,5,4,8,7,6,12,10,9,11,14,13,21,18,19,17,16,20/E:(17,18)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNN+O-BrHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5;s4;s2d9;s6;s5d11;s6;s7;s8;s9d13;s10s13;s14;d14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s17;s18;s18;s19;s19;/rC:;.868,.5079,0;4.7871,-1.3688,0;.868,-1.5037,0;6.291,-.5033,0;4.2858,-.5035,0;0,-1.0058,0;5.7871,-1.3731,0;1.736,-1.0071,0;1.736,0,0;4.7896,.3663,0;5.7947,.3708,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2847,-2.2406,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;4.2883,1.2315,0;6.296,1.2361,0;-.4337,.2487,0;.868,1.0079,0;4.5365,-1.8015,0;.8677,-2.0037,0;6.791,-.5055,0;6.7184,-1.9918,0;5.851,-2.4893,0;6.5334,-2.6743,0;2.8483,.7865,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;
Duplicates	DB02288_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t0.sdf