CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190567 (2532803)

Formula C₂₀H₁₇Br₂N₃O₂

MW 491.18

InChIKey DFMRSQFIIPOPDA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.2414

PSA 64.11

MR 112.219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.70868

PM7_Total_Energy_ev -4279.22301

PM7_Electronic_Energy_ev -33160.98256

PM7_Dipole_Debye 4.5104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 414.01

PM7_COSMO_Volue_cubic_ang 465.7

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.399723505853358

OPENEYE_Name ~{N}-[2-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxyethyl]acetamide

SMILES c1cc(ccc1c2c(nc(cn2)OCCNC(=O)C)c3ccc(cc3)Br)Br

Canonical_SMILES CC(=O)NCCOc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br

InChI 1/C20H17Br2N3O2/c1-13(26)23-10-11-27-18-12-24-19(14-2-6-16(21)7-3-14)20(25-18)15-4-8-17(22)9-5-15/h2-9,12H,10-11H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H17Br2N3O2/c1-13(26)23-10-11-27-18-12-24-19(14-2-6-16(21)7-3-14)20(25-18)15-4-8-17(22)9-5-15/h2-9,12H,10-11H2,1H3,(H,23,26)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,19,20,9,17,10,11,12,13,16,14,15,26,27,23,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOBrBrHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;s17;;s19;s9d14;d15s16;s17s19;d17;s16s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s23;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;1.7464,5.0051,0;1.7492,6.0051,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6109,4.5026,0;.8789,4.5076,0;2.6023,1.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;1.2493,6.0065,0;2.2492,6.0036,0;1.7507,6.5051,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.0447,4.7513,0;

Duplicates CHEMBL5190567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190567.sdf

Formula	C₂₀H₁₇Br₂N₃O₂
MW	491.18
InChIKey	DFMRSQFIIPOPDA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.2414
PSA	64.11
MR	112.219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.70868
PM7_Total_Energy_ev	-4279.22301
PM7_Electronic_Energy_ev	-33160.98256
PM7_Dipole_Debye	4.5104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	414.01
PM7_COSMO_Volue_cubic_ang	465.7
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.399723505853358
OPENEYE_Name	~{N}-[2-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxyethyl]acetamide
SMILES	c1cc(ccc1c2c(nc(cn2)OCCNC(=O)C)c3ccc(cc3)Br)Br
Canonical_SMILES	CC(=O)NCCOc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br
InChI	1/C20H17Br2N3O2/c1-13(26)23-10-11-27-18-12-24-19(14-2-6-16(21)7-3-14)20(25-18)15-4-8-17(22)9-5-15/h2-9,12H,10-11H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H17Br2N3O2/c1-13(26)23-10-11-27-18-12-24-19(14-2-6-16(21)7-3-14)20(25-18)15-4-8-17(22)9-5-15/h2-9,12H,10-11H2,1H3,(H,23,26)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,19,20,9,17,10,11,12,13,16,14,15,26,27,23,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOBrBrHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;s17;;s19;s9d14;d15s16;s17s19;d17;s16s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s23;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;1.7464,5.0051,0;1.7492,6.0051,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6109,4.5026,0;.8789,4.5076,0;2.6023,1.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;1.2493,6.0065,0;2.2492,6.0036,0;1.7507,6.5051,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.0447,4.7513,0;
Duplicates	CHEMBL5190567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190567.sdf