CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110624 (11486)

Formula C₂₃H₂₄N₆O₃S

MW 464.54

InChIKey JCIWLWKZKPXISL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 6.2988

PSA 116.66

MR 131.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.42592

PM7_Total_Energy_ev -5325.40698

PM7_Electronic_Energy_ev -46594.41602

PM7_Dipole_Debye 4.66686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.075

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 463.89

PM7_COSMO_Volue_cubic_ang 535.65

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 8.075

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 3.6128117665225448

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

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

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

InChI 1/C23H24N6O3S/c1-29(2)28-26-15-9-11-18-21(13-15)24-19-8-6-5-7-17(19)23(18)25-20-12-10-16(14-22(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H24N6O3S/c1-29(2)28-26-15-9-11-18-21(13-15)24-19-8-6-5-7-17(19)23(18)25-20-12-10-16(14-22(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,24,25)/b28-26+

AuxInfo 1/1/N:20,21,22,23,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,24,27,25,28,26,29,30,31,32,33/E:(1,2)(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;;s13d14;s15;w25;s17s18;s16;s20s21s26;;;s19s22;s23s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/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;6.9447,-4.0071,0;7.8123,-2.508,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.0803,-2.5062,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.9458,-3.0071,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.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;6.4447,-4.0066,0;7.4447,-4.0076,0;6.9442,-4.5071,0;8.0619,-2.9413,0;7.5628,-2.0747,0;8.2456,-2.2584,0;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;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL110624;CHEMBL3252099_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110624.sdf

Formula	C₂₃H₂₄N₆O₃S
MW	464.54
InChIKey	JCIWLWKZKPXISL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	6.2988
PSA	116.66
MR	131.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.42592
PM7_Total_Energy_ev	-5325.40698
PM7_Electronic_Energy_ev	-46594.41602
PM7_Dipole_Debye	4.66686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.075
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	463.89
PM7_COSMO_Volue_cubic_ang	535.65
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	8.075
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	3.6128117665225448
OPENEYE_Name	~{N}-[4-[[3-[(~{E})-dimethylaminoazo]acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(C)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)/N=N/N(C)C)NS(=O)(=O)C
InChI	1/C23H24N6O3S/c1-29(2)28-26-15-9-11-18-21(13-15)24-19-8-6-5-7-17(19)23(18)25-20-12-10-16(14-22(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H24N6O3S/c1-29(2)28-26-15-9-11-18-21(13-15)24-19-8-6-5-7-17(19)23(18)25-20-12-10-16(14-22(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,24,25)/b28-26+
AuxInfo	1/1/N:20,21,22,23,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,24,27,25,28,26,29,30,31,32,33/E:(1,2)(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;;s13d14;s15;w25;s17s18;s16;s20s21s26;;;s19s22;s23s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/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;6.9447,-4.0071,0;7.8123,-2.508,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.0803,-2.5062,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.9458,-3.0071,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.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;6.4447,-4.0066,0;7.4447,-4.0076,0;6.9442,-4.5071,0;8.0619,-2.9413,0;7.5628,-2.0747,0;8.2456,-2.2584,0;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;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL110624;CHEMBL3252099_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110624.sdf