CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02288_t1 (2553)

Formula C₁₅H₁₄BrN₄O

MW 346.21

InChIKey XKCHOMIJYLHXLI-HCWFSRNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.3047

PSA 100.95

MR 88.4455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.58691

PM7_Total_Energy_ev -3287.04337

PM7_Electronic_Energy_ev -22675.4879

PM7_Dipole_Debye 22.65277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.527

PM7_LUMO_Energy_ev -4.591

PM7_COSMO_Area_square_ang 314.8

PM7_COSMO_Volue_cubic_ang 339.81

PM7_Electron_Affinity_ev 4.591

PM7_Ionization_Energy_ev 11.527

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -8.059

PM7_Electronigativity_ev 8.059

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 9.363823673587081

OPENEYE_Name [amino-[2-(3-bromo-2-hydroxy-5-methyl-phenyl)-3~{H}-benzimidazol-5-yl]methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)c3cc(cc(c3O)Br)C

Canonical_SMILES Cc1cc(Br)c(c(c1)c1nc2c([nH]1)cc(cc2)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)/p+1/fC15H14BrN4O/h20H,17-18H2/q+1

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:35nCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5;s4;s2d9;s6;s5d11;s6;s7;s8;s9s13;s10d13;s14;d14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s18;s18;s19;s20;s19;/rC:;.868,-.4979,0;4.7871,-.363,0;.868,1.5137,0;6.291,.5025,0;4.2858,.5023,0;0,1.0058,0;5.7871,-.3673,0;1.736,1.0058,0;1.736,-.0013,0;4.7896,1.3721,0;5.7947,1.3766,0;3.2858,.5022,0;-.8675,1.5033,0;6.2847,-1.2348,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2883,2.2373,0;6.296,2.2419,0;-.4327,-.2506,0;.8677,-.9979,0;4.5365,-.7957,0;.868,2.0137,0;6.791,.5003,0;6.7184,-.986,0;5.851,-1.4835,0;6.5334,-1.6685,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;3.7883,2.2366,0;-.4381,2.7545,0;

Duplicates DB02288_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t1.sdf

Formula	C₁₅H₁₄BrN₄O
MW	346.21
InChIKey	XKCHOMIJYLHXLI-HCWFSRNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.3047
PSA	100.95
MR	88.4455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.58691
PM7_Total_Energy_ev	-3287.04337
PM7_Electronic_Energy_ev	-22675.4879
PM7_Dipole_Debye	22.65277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.527
PM7_LUMO_Energy_ev	-4.591
PM7_COSMO_Area_square_ang	314.8
PM7_COSMO_Volue_cubic_ang	339.81
PM7_Electron_Affinity_ev	4.591
PM7_Ionization_Energy_ev	11.527
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-8.059
PM7_Electronigativity_ev	8.059
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	9.363823673587081
OPENEYE_Name	[amino-[2-(3-bromo-2-hydroxy-5-methyl-phenyl)-3~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)c3cc(cc(c3O)Br)C
Canonical_SMILES	Cc1cc(Br)c(c(c1)c1nc2c([nH]1)cc(cc2)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)/p+1/fC15H14BrN4O/h20H,17-18H2/q+1
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:35nCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5;s4;s2d9;s6;s5d11;s6;s7;s8;s9s13;s10d13;s14;d14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s18;s18;s19;s20;s19;/rC:;.868,-.4979,0;4.7871,-.363,0;.868,1.5137,0;6.291,.5025,0;4.2858,.5023,0;0,1.0058,0;5.7871,-.3673,0;1.736,1.0058,0;1.736,-.0013,0;4.7896,1.3721,0;5.7947,1.3766,0;3.2858,.5022,0;-.8675,1.5033,0;6.2847,-1.2348,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2883,2.2373,0;6.296,2.2419,0;-.4327,-.2506,0;.8677,-.9979,0;4.5365,-.7957,0;.868,2.0137,0;6.791,.5003,0;6.7184,-.986,0;5.851,-1.4835,0;6.5334,-1.6685,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;3.7883,2.2366,0;-.4381,2.7545,0;
Duplicates	DB02288_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02288_t1.sdf