CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108666_t0 (9285)

Formula C₂₁H₁₈N₆O₃S

MW 434.47

InChIKey JAHUHVVHFLBQSP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

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 2.51

logP 6.0201

PSA 124.91

MR 121.167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.79422

PM7_Total_Energy_ev -4998.05224

PM7_Electronic_Energy_ev -41625.1993

PM7_Dipole_Debye 2.41004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -2.01

PM7_COSMO_Area_square_ang 419.28

PM7_COSMO_Volue_cubic_ang 484.86

PM7_Electron_Affinity_ev 2.01

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 6.312

PM7_Global_Hardness_ev 3.156

PM7_Global_Softness_ev 0.31685678073510776

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -0.789

PM7_Electrophilicity_ev 4.2280665399239545

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N=[N+]=[N-])Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES N=[N]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1

InChI 1/C21H18N6O3S/c1-30-20-12-14(26-31(2,28)29)8-10-18(20)24-21-15-5-3-4-6-17(15)23-19-11-13(25-27-22)7-9-16(19)21/h3-12,26H,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H19N6O3S/c1-30-20-12-14(26-31(2,28)29)8-10-18(20)24-21-15-5-3-4-6-17(15)23-19-11-13(25-27-22)7-9-16(19)21/h3-12,22,26H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,22,23,26,24,27,25,28,29,30,31/E:(28,29)/F:m/E:m/CRV:27.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;s13d14;s15;d22d24;s17s18;s16;;;s19s20;s21s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s26;s27;/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;1.9365,5.6376,0;-2.2008,6.982,0;7.8144,-.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9478,-1.0071,0;2.5965,2.2567,0;-2.1867,4.9821,0;-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;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 CHEMBL108666_t0;CHEMBL108666_t1;CHEMBL554689_m2_t0;CHEMBL554689_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108666_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108666_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108666_t0.sdf

Formula	C₂₁H₁₈N₆O₃S
MW	434.47
InChIKey	JAHUHVVHFLBQSP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
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	2.51
logP	6.0201
PSA	124.91
MR	121.167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.79422
PM7_Total_Energy_ev	-4998.05224
PM7_Electronic_Energy_ev	-41625.1993
PM7_Dipole_Debye	2.41004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-2.01
PM7_COSMO_Area_square_ang	419.28
PM7_COSMO_Volue_cubic_ang	484.86
PM7_Electron_Affinity_ev	2.01
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	6.312
PM7_Global_Hardness_ev	3.156
PM7_Global_Softness_ev	0.31685678073510776
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-0.789
PM7_Electrophilicity_ev	4.2280665399239545
OPENEYE_Name	~{N}-[4-[(3-azidoacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N=[N+]=[N-])Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	N=[N]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1
InChI	1/C21H18N6O3S/c1-30-20-12-14(26-31(2,28)29)8-10-18(20)24-21-15-5-3-4-6-17(15)23-19-11-13(25-27-22)7-9-16(19)21/h3-12,26H,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H19N6O3S/c1-30-20-12-14(26-31(2,28)29)8-10-18(20)24-21-15-5-3-4-6-17(15)23-19-11-13(25-27-22)7-9-16(19)21/h3-12,22,26H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,22,23,26,24,27,25,28,29,30,31/E:(28,29)/F:m/E:m/CRV:27.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;s13d14;s15;d22d24;s17s18;s16;;;s19s20;s21s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s26;s27;/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;1.9365,5.6376,0;-2.2008,6.982,0;7.8144,-.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9478,-1.0071,0;2.5965,2.2567,0;-2.1867,4.9821,0;-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;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	CHEMBL108666_t0;CHEMBL108666_t1;CHEMBL554689_m2_t0;CHEMBL554689_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108666_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108666_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108666_t0.sdf