CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108074 (8637)

Formula C₂₀H₁₅Br₂N₃O₂S

MW 521.23

InChIKey AAJVUDYSJCBNEE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.75

logP 7.2549

PSA 79.47

MR 122.462

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.90236

PM7_Total_Energy_ev -4428.29827

PM7_Electronic_Energy_ev -35003.35799

PM7_Dipole_Debye 7.35843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -2.152

PM7_COSMO_Area_square_ang 407.16

PM7_COSMO_Volue_cubic_ang 475.06

PM7_Electron_Affinity_ev 2.152

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 4.480977209193974

OPENEYE_Name ~{N}-[4-[(3,6-dibromoacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)Br)Nc4ccc(cc4)NS(=O)(=O)C)Br

Canonical_SMILES Brc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)Br

InChI 1/C20H15Br2N3O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-18(16)24-19-11-13(22)3-9-17(19)20/h2-11,25H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H15Br2N3O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-18(16)24-19-11-13(22)3-9-17(19)20/h2-11,25H,1H3,(H,23,24)

AuxInfo 1/1/N:20,7,8,3,4,5,6,1,2,9,10,18,19,15,16,11,12,13,14,17,27,28,22,21,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSBrBrHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s2;s9d11;s10s12;s3d4;s5d6;s11d12;s7d9;s8d10;;s13d14;s15s17;s16;;;s20s23d24d25;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s23;/rC:.8679,.5079,0;4.3415,.5094,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL108074

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108074.sdf

Formula	C₂₀H₁₅Br₂N₃O₂S
MW	521.23
InChIKey	AAJVUDYSJCBNEE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.75
logP	7.2549
PSA	79.47
MR	122.462
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.90236
PM7_Total_Energy_ev	-4428.29827
PM7_Electronic_Energy_ev	-35003.35799
PM7_Dipole_Debye	7.35843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-2.152
PM7_COSMO_Area_square_ang	407.16
PM7_COSMO_Volue_cubic_ang	475.06
PM7_Electron_Affinity_ev	2.152
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	4.480977209193974
OPENEYE_Name	~{N}-[4-[(3,6-dibromoacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)Br)Nc4ccc(cc4)NS(=O)(=O)C)Br
Canonical_SMILES	Brc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)Br
InChI	1/C20H15Br2N3O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-18(16)24-19-11-13(22)3-9-17(19)20/h2-11,25H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H15Br2N3O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-18(16)24-19-11-13(22)3-9-17(19)20/h2-11,25H,1H3,(H,23,24)
AuxInfo	1/1/N:20,7,8,3,4,5,6,1,2,9,10,18,19,15,16,11,12,13,14,17,27,28,22,21,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSBrBrHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s2;s9d11;s10s12;s3d4;s5d6;s11d12;s7d9;s8d10;;s13d14;s15s17;s16;;;s20s23d24d25;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;s23;/rC:.8679,.5079,0;4.3415,.5094,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL108074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108074.sdf