CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110670 (11541)

Formula C₂₂H₂₂N₄O₂S

MW 406.5

InChIKey CZTGQOFZYALMGA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 5.7959

PSA 82.71

MR 121.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.60368

PM7_Total_Energy_ev -4509.62013

PM7_Electronic_Energy_ev -38508.34537

PM7_Dipole_Debye 7.03194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.704

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 395.79

PM7_COSMO_Volue_cubic_ang 480.21

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 7.704

PM7_Energy_Gap_ev 6.188

PM7_Global_Hardness_ev 3.094

PM7_Global_Softness_ev 0.32320620555914675

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.7735

PM7_Electrophilicity_ev 3.434405300581771

OPENEYE_Name ~{N}-[4-[[2-(dimethylamino)acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)N(C)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CN(c1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1)C

InChI 1/C22H22N4O2S/c1-26(2)17-12-13-21-19(14-17)22(18-6-4-5-7-20(18)24-21)23-15-8-10-16(11-9-15)25-29(3,27)28/h4-14,25H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H22N4O2S/c1-26(2)17-12-13-21-19(14-17)22(18-6-4-5-7-20(18)24-21)23-15-8-10-16(11-9-15)25-29(3,27)28/h4-14,25H,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,4,7,8,9,10,6,5,11,16,17,18,12,13,14,15,19,24,23,25,26,27,28,29/E:(1,2)(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;;;s14d15;s16s19;s17;s18s20s21;;;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;6.0824,1.5022,0;6.9475,.0016,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0818,.5022,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL110670

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110670.sdf

Formula	C₂₂H₂₂N₄O₂S
MW	406.5
InChIKey	CZTGQOFZYALMGA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	5.7959
PSA	82.71
MR	121.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.60368
PM7_Total_Energy_ev	-4509.62013
PM7_Electronic_Energy_ev	-38508.34537
PM7_Dipole_Debye	7.03194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.704
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	395.79
PM7_COSMO_Volue_cubic_ang	480.21
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	7.704
PM7_Energy_Gap_ev	6.188
PM7_Global_Hardness_ev	3.094
PM7_Global_Softness_ev	0.32320620555914675
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.7735
PM7_Electrophilicity_ev	3.434405300581771
OPENEYE_Name	~{N}-[4-[[2-(dimethylamino)acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)N(C)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CN(c1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1)C
InChI	1/C22H22N4O2S/c1-26(2)17-12-13-21-19(14-17)22(18-6-4-5-7-20(18)24-21)23-15-8-10-16(11-9-15)25-29(3,27)28/h4-14,25H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H22N4O2S/c1-26(2)17-12-13-21-19(14-17)22(18-6-4-5-7-20(18)24-21)23-15-8-10-16(11-9-15)25-29(3,27)28/h4-14,25H,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,4,7,8,9,10,6,5,11,16,17,18,12,13,14,15,19,24,23,25,26,27,28,29/E:(1,2)(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;;;s14d15;s16s19;s17;s18s20s21;;;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;6.0824,1.5022,0;6.9475,.0016,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0818,.5022,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL110670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110670.sdf