CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110880 (11785)

Formula C₂₃H₂₄N₄O₅S₂

MW 500.59

InChIKey DIHFPIMSGVGVGN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 2.44

logP 6.2151

PSA 134.46

MR 136.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.26014

PM7_Total_Energy_ev -5722.01095

PM7_Electronic_Energy_ev -50852.87229

PM7_Dipole_Debye 4.57547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.236

PM7_LUMO_Energy_ev -1.775

PM7_COSMO_Area_square_ang 468.11

PM7_COSMO_Volue_cubic_ang 552.86

PM7_Electron_Affinity_ev 1.775

PM7_Ionization_Energy_ev 8.236

PM7_Energy_Gap_ev 6.461

PM7_Global_Hardness_ev 3.2305

PM7_Global_Softness_ev 0.3095496053242532

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -0.807625

PM7_Electrophilicity_ev 3.8778873626373627

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(C)S(=O)(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N(S(=O)(=O)C)C)NS(=O)(=O)C

InChI 1/C23H24N4O5S2/c1-27(34(4,30)31)16-10-11-18-21(14-16)24-19-8-6-5-7-17(19)23(18)25-20-12-9-15(13-22(20)32-2)26-33(3,28)29/h5-14,26H,1-4H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H24N4O5S2/c1-27(34(4,30)31)16-10-11-18-21(14-16)24-19-8-6-5-7-17(19)23(18)25-20-12-9-15(13-22(20)32-2)26-33(3,28)29/h5-14,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,3,5,7,6,4,8,10,9,16,15,11,12,13,17,14,19,18,24,25,26,27,28,29,30,31,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:33.6,34.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;;s13d14;s17s18;s16;s15s20;;;;;s19s21;s22s26d28d29;s23s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;7.597,-1.3828,0;1.9365,5.6376,0;-2.2008,6.982,0;6.7284,-3.8819,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.7304,-1.8819,0;-3.1937,5.975,0;-1.1938,5.9891,0;5.7294,-2.8808,0;7.7294,-2.8829,0;1.9421,4.6376,0;-2.1937,5.982,0;6.7294,-2.8819,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;7.3474,-.9495,0;7.8465,-1.816,0;8.0303,-1.1332,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;7.2284,-3.8824,0;6.2284,-3.8814,0;6.7278,-4.3819,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL110880

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110880.sdf

Formula	C₂₃H₂₄N₄O₅S₂
MW	500.59
InChIKey	DIHFPIMSGVGVGN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	2.44
logP	6.2151
PSA	134.46
MR	136.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.26014
PM7_Total_Energy_ev	-5722.01095
PM7_Electronic_Energy_ev	-50852.87229
PM7_Dipole_Debye	4.57547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.236
PM7_LUMO_Energy_ev	-1.775
PM7_COSMO_Area_square_ang	468.11
PM7_COSMO_Volue_cubic_ang	552.86
PM7_Electron_Affinity_ev	1.775
PM7_Ionization_Energy_ev	8.236
PM7_Energy_Gap_ev	6.461
PM7_Global_Hardness_ev	3.2305
PM7_Global_Softness_ev	0.3095496053242532
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-0.807625
PM7_Electrophilicity_ev	3.8778873626373627
OPENEYE_Name	~{N}-[3-methoxy-4-[[3-[methyl(methylsulfonyl)amino]acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(C)S(=O)(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N(S(=O)(=O)C)C)NS(=O)(=O)C
InChI	1/C23H24N4O5S2/c1-27(34(4,30)31)16-10-11-18-21(14-16)24-19-8-6-5-7-17(19)23(18)25-20-12-9-15(13-22(20)32-2)26-33(3,28)29/h5-14,26H,1-4H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H24N4O5S2/c1-27(34(4,30)31)16-10-11-18-21(14-16)24-19-8-6-5-7-17(19)23(18)25-20-12-9-15(13-22(20)32-2)26-33(3,28)29/h5-14,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,3,5,7,6,4,8,10,9,16,15,11,12,13,17,14,19,18,24,25,26,27,28,29,30,31,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:33.6,34.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;;s13d14;s17s18;s16;s15s20;;;;;s19s21;s22s26d28d29;s23s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;7.597,-1.3828,0;1.9365,5.6376,0;-2.2008,6.982,0;6.7284,-3.8819,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.7304,-1.8819,0;-3.1937,5.975,0;-1.1938,5.9891,0;5.7294,-2.8808,0;7.7294,-2.8829,0;1.9421,4.6376,0;-2.1937,5.982,0;6.7294,-2.8819,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;7.3474,-.9495,0;7.8465,-1.816,0;8.0303,-1.1332,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;7.2284,-3.8824,0;6.2284,-3.8814,0;6.7278,-4.3819,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL110880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110880.sdf