CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108573 (9189)

Formula C₂₂H₂₀BrN₃O₃S

MW 486.38

InChIKey MVKLKJAUOMQWFK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

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 0

XLogP3 0

XLogP 4.11

logP 6.8094

PSA 88.7

MR 126.22

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.512

PM7_Total_Energy_ev -4814.3382

PM7_Electronic_Energy_ev -40628.92134

PM7_Dipole_Debye 1.87113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -1.824

PM7_COSMO_Area_square_ang 426.65

PM7_COSMO_Volue_cubic_ang 497.89

PM7_Electron_Affinity_ev 1.824

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 6.38

PM7_Global_Hardness_ev 3.19

PM7_Global_Softness_ev 0.31347962382445144

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.7975

PM7_Electrophilicity_ev 3.940469592476489

OPENEYE_Name ~{N}-[4-[(3-bromo-5-methyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)Br

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)Br)NS(=O)(=O)C

InChI 1/C22H20BrN3O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H20BrN3O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,4,2,7,5,3,6,8,9,12,19,15,11,10,16,13,18,14,17,30,24,23,25,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s9d16;s7d8;s12;;;d13s14;s16s17;s15;;;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;5.2158,-1.0053,0;.8676,-2.5033,0;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;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;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 CHEMBL108573

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108573.sdf

Formula	C₂₂H₂₀BrN₃O₃S
MW	486.38
InChIKey	MVKLKJAUOMQWFK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
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	0
XLogP3	0
XLogP	4.11
logP	6.8094
PSA	88.7
MR	126.22
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.512
PM7_Total_Energy_ev	-4814.3382
PM7_Electronic_Energy_ev	-40628.92134
PM7_Dipole_Debye	1.87113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-1.824
PM7_COSMO_Area_square_ang	426.65
PM7_COSMO_Volue_cubic_ang	497.89
PM7_Electron_Affinity_ev	1.824
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	6.38
PM7_Global_Hardness_ev	3.19
PM7_Global_Softness_ev	0.31347962382445144
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.7975
PM7_Electrophilicity_ev	3.940469592476489
OPENEYE_Name	~{N}-[4-[(3-bromo-5-methyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)Br
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)Br)NS(=O)(=O)C
InChI	1/C22H20BrN3O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H20BrN3O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,4,2,7,5,3,6,8,9,12,19,15,11,10,16,13,18,14,17,30,24,23,25,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s9d16;s7d8;s12;;;d13s14;s16s17;s15;;;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;5.2158,-1.0053,0;.8676,-2.5033,0;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;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;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	CHEMBL108573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108573.sdf