CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106164_t0 (6473)

Formula C₂₂H₂₀N₄O₆S

MW 468.48

InChIKey MPBMTYCPNDQLNV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 6.0699

PSA 147.59

MR 127.288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.27718

PM7_Total_Energy_ev -5660.47152

PM7_Electronic_Energy_ev -47925.77099

PM7_Dipole_Debye 3.17868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -2.296

PM7_COSMO_Area_square_ang 437.65

PM7_COSMO_Volue_cubic_ang 511.51

PM7_Electron_Affinity_ev 2.296

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 6.075

PM7_Global_Hardness_ev 3.0375

PM7_Global_Softness_ev 0.3292181069958848

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -0.759375

PM7_Electrophilicity_ev 4.682505720164609

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

SMILES c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2OC)[N](=O)O)NS(=O)(=O)C

InChI 1/C22H20N4O6S/c1-31-19-6-4-5-16-21(15-9-8-14(26(27)28)12-18(15)24-22(16)19)23-17-10-7-13(11-20(17)32-2)25-33(3,29)30/h4-12,25H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N4O6S/c1-31-19-6-4-5-16-21(15-9-8-14(26(27)28)12-18(15)24-22(16)19)23-17-10-7-13(11-20(17)32-2)25-33(3,29)30/h4-12,25H,1-3H3,(H,23,24)(H,27,28)

AuxInfo 1/1/N:20,21,22,1,2,7,4,6,3,5,9,8,14,17,11,10,15,12,18,19,16,13,24,23,25,26,27,28,29,30,31,32,33/E:(27,28)(29,30)/F:m/E:m/CRV:26.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;s1;;;s2;s3;s8s11;d10;s4d9;s5;s10d11;s6d8;d7s13;s9d15;;;;d12s13;s15s16;s14;s17;s26;d26;;;s18s20;s19s21;s22s25d29d30;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;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.1041,4.1409,0;1.7334,-3.0036,0;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;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;.8676,-2.5033,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;4.9793,5.138,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;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 CHEMBL106164_t0;CHEMBL106164_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106164_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106164_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106164_t0.sdf

Formula	C₂₂H₂₀N₄O₆S
MW	468.48
InChIKey	MPBMTYCPNDQLNV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	6.0699
PSA	147.59
MR	127.288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.27718
PM7_Total_Energy_ev	-5660.47152
PM7_Electronic_Energy_ev	-47925.77099
PM7_Dipole_Debye	3.17868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-2.296
PM7_COSMO_Area_square_ang	437.65
PM7_COSMO_Volue_cubic_ang	511.51
PM7_Electron_Affinity_ev	2.296
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	6.075
PM7_Global_Hardness_ev	3.0375
PM7_Global_Softness_ev	0.3292181069958848
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-0.759375
PM7_Electrophilicity_ev	4.682505720164609
OPENEYE_Name	~{N}-[3-methoxy-4-[(5-methoxy-3-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2OC)[N](=O)O)NS(=O)(=O)C
InChI	1/C22H20N4O6S/c1-31-19-6-4-5-16-21(15-9-8-14(26(27)28)12-18(15)24-22(16)19)23-17-10-7-13(11-20(17)32-2)25-33(3,29)30/h4-12,25H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N4O6S/c1-31-19-6-4-5-16-21(15-9-8-14(26(27)28)12-18(15)24-22(16)19)23-17-10-7-13(11-20(17)32-2)25-33(3,29)30/h4-12,25H,1-3H3,(H,23,24)(H,27,28)
AuxInfo	1/1/N:20,21,22,1,2,7,4,6,3,5,9,8,14,17,11,10,15,12,18,19,16,13,24,23,25,26,27,28,29,30,31,32,33/E:(27,28)(29,30)/F:m/E:m/CRV:26.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;s1;;;s2;s3;s8s11;d10;s4d9;s5;s10d11;s6d8;d7s13;s9d15;;;;d12s13;s15s16;s14;s17;s26;d26;;;s18s20;s19s21;s22s25d29d30;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;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.1041,4.1409,0;1.7334,-3.0036,0;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;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;.8676,-2.5033,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;4.9793,5.138,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;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	CHEMBL106164_t0;CHEMBL106164_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106164_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106164_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106164_t0.sdf