CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106962_t0 (7396)

Formula C₂₂H₂₀N₄O₅S

MW 452.48

InChIKey JXHWUWXVCXQWKK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 6.3697

PSA 138.36

MR 125.762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.30384

PM7_Total_Energy_ev -5365.76916

PM7_Electronic_Energy_ev -45154.39545

PM7_Dipole_Debye 4.73038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -2.234

PM7_COSMO_Area_square_ang 431.43

PM7_COSMO_Volue_cubic_ang 501.01

PM7_Electron_Affinity_ev 2.234

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 6.159

PM7_Global_Hardness_ev 3.0795

PM7_Global_Softness_ev 0.324728040266277

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.769875

PM7_Electrophilicity_ev 4.584069207663582

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

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

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O)NS(=O)(=O)C

InChI 1/C22H20N4O5S/c1-13-5-4-6-17-21(13)24-19-12-15(26(27)28)8-9-16(19)22(17)23-18-10-7-14(11-20(18)31-2)25-32(3,29)30/h4-12,25H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N4O5S/c1-13-5-4-6-17-21(13)24-19-12-15(26(27)28)8-9-16(19)22(17)23-18-10-7-14(11-20(18)31-2)25-32(3,29)30/h4-12,25H,1-3H3,(H,23,24)(H,27,28)

AuxInfo 1/1/N:20,21,22,1,4,2,5,7,3,6,9,8,12,15,18,11,10,16,13,19,14,17,24,23,25,26,27,28,29,30,31,32/E:(27,28)(29,30)/F:m/E:m/CRV:26.5,32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;s12;;;d13s14;s16s17;s15;s18;s26;d26;;;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;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;5.2158,-1.0053,0;4.1041,4.1409,0;.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;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;3.2382,4.6411,0;7.3668,6.0076,0;-.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 CHEMBL106962_t0;CHEMBL106962_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106962_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106962_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106962_t0.sdf

Formula	C₂₂H₂₀N₄O₅S
MW	452.48
InChIKey	JXHWUWXVCXQWKK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	6.3697
PSA	138.36
MR	125.762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.30384
PM7_Total_Energy_ev	-5365.76916
PM7_Electronic_Energy_ev	-45154.39545
PM7_Dipole_Debye	4.73038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-2.234
PM7_COSMO_Area_square_ang	431.43
PM7_COSMO_Volue_cubic_ang	501.01
PM7_Electron_Affinity_ev	2.234
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	6.159
PM7_Global_Hardness_ev	3.0795
PM7_Global_Softness_ev	0.324728040266277
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.769875
PM7_Electrophilicity_ev	4.584069207663582
OPENEYE_Name	~{N}-[3-methoxy-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O)NS(=O)(=O)C
InChI	1/C22H20N4O5S/c1-13-5-4-6-17-21(13)24-19-12-15(26(27)28)8-9-16(19)22(17)23-18-10-7-14(11-20(18)31-2)25-32(3,29)30/h4-12,25H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N4O5S/c1-13-5-4-6-17-21(13)24-19-12-15(26(27)28)8-9-16(19)22(17)23-18-10-7-14(11-20(18)31-2)25-32(3,29)30/h4-12,25H,1-3H3,(H,23,24)(H,27,28)
AuxInfo	1/1/N:20,21,22,1,4,2,5,7,3,6,9,8,12,15,18,11,10,16,13,19,14,17,24,23,25,26,27,28,29,30,31,32/E:(27,28)(29,30)/F:m/E:m/CRV:26.5,32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;s12;;;d13s14;s16s17;s15;s18;s26;d26;;;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;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;5.2158,-1.0053,0;4.1041,4.1409,0;.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;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;3.2382,4.6411,0;7.3668,6.0076,0;-.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	CHEMBL106962_t0;CHEMBL106962_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106962_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106962_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106962_t0.sdf