CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106506 (6865)

Formula C₂₁H₁₇Br₂N₃O₃S

MW 551.25

InChIKey UPBNXMBXHNJGGD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 7.2635

PSA 88.7

MR 128.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.26485

PM7_Total_Energy_ev -4873.12571

PM7_Electronic_Energy_ev -40249.50293

PM7_Dipole_Debye 1.48648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -2.087

PM7_COSMO_Area_square_ang 434.08

PM7_COSMO_Volue_cubic_ang 506.29

PM7_Electron_Affinity_ev 2.087

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 6.304

PM7_Global_Hardness_ev 3.152

PM7_Global_Softness_ev 0.31725888324873097

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.788

PM7_Electrophilicity_ev 4.353921478426396

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

SMILES c1cc(cc2c1c(c3ccc(cc3n2)Br)Nc4ccc(cc4OC)NS(=O)(=O)C)Br

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2)Br)Br)NS(=O)(=O)C

InChI 1/C21H17Br2N3O3S/c1-29-20-11-14(26-30(2,27)28)5-8-17(20)25-21-15-6-3-12(22)9-18(15)24-19-10-13(23)4-7-16(19)21/h3-11,26H,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H17Br2N3O3S/c1-29-20-11-14(26-30(2,27)28)5-8-17(20)25-21-15-6-3-12(22)9-18(15)24-19-10-13(23)4-7-16(19)21/h3-11,26H,1-2H3,(H,24,25)

AuxInfo 1/1/N:20,21,5,6,3,1,2,4,7,8,9,18,19,14,10,11,15,12,13,17,16,29,30,22,23,24,25,26,27,28/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)(22,23)(27,28)/F:m/E:m/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrBrHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;s1;s2;s7d10;s8s11;s3d9;s4;s10d11;s9d15;s5d7;s6d8;;;s12d13;s15s16;s14;;;s17s20;s21s24d25d26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;0,-1.0057,0;5.2158,-1.0053,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9793,5.138,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL106506

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106506.sdf

Formula	C₂₁H₁₇Br₂N₃O₃S
MW	551.25
InChIKey	UPBNXMBXHNJGGD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	7.2635
PSA	88.7
MR	128.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.26485
PM7_Total_Energy_ev	-4873.12571
PM7_Electronic_Energy_ev	-40249.50293
PM7_Dipole_Debye	1.48648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-2.087
PM7_COSMO_Area_square_ang	434.08
PM7_COSMO_Volue_cubic_ang	506.29
PM7_Electron_Affinity_ev	2.087
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	6.304
PM7_Global_Hardness_ev	3.152
PM7_Global_Softness_ev	0.31725888324873097
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.788
PM7_Electrophilicity_ev	4.353921478426396
OPENEYE_Name	~{N}-[4-[(3,6-dibromoacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)Br)Nc4ccc(cc4OC)NS(=O)(=O)C)Br
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2)Br)Br)NS(=O)(=O)C
InChI	1/C21H17Br2N3O3S/c1-29-20-11-14(26-30(2,27)28)5-8-17(20)25-21-15-6-3-12(22)9-18(15)24-19-10-13(23)4-7-16(19)21/h3-11,26H,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H17Br2N3O3S/c1-29-20-11-14(26-30(2,27)28)5-8-17(20)25-21-15-6-3-12(22)9-18(15)24-19-10-13(23)4-7-16(19)21/h3-11,26H,1-2H3,(H,24,25)
AuxInfo	1/1/N:20,21,5,6,3,1,2,4,7,8,9,18,19,14,10,11,15,12,13,17,16,29,30,22,23,24,25,26,27,28/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)(22,23)(27,28)/F:m/E:m/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrBrHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;s1;s2;s7d10;s8s11;s3d9;s4;s10d11;s9d15;s5d7;s6d8;;;s12d13;s15s16;s14;;;s17s20;s21s24d25d26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;0,-1.0057,0;5.2158,-1.0053,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9793,5.138,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL106506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106506.sdf