CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106286 (6609)

Formula C₂₂H₂₁ClN₃O₃S

MW 442.94

InChIKey QARASDYLZFENIJ-ZKZRXXRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.8214

PSA 79.69

MR 124.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.02463

PM7_Total_Energy_ev -4865.89846

PM7_Electronic_Energy_ev -41322.11471

PM7_Dipole_Debye 15.95155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -5.671

PM7_COSMO_Area_square_ang 419.93

PM7_COSMO_Volue_cubic_ang 493.56

PM7_Electron_Affinity_ev 5.671

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 5.252

PM7_Global_Hardness_ev 2.626

PM7_Global_Softness_ev 0.38080731150038083

PM7_Chemical_Potential_ev -8.297

PM7_Electronigativity_ev 8.297

PM7_Back_Donation_Energy_ev -0.6565

PM7_Electrophilicity_ev 13.107427456207159

OPENEYE_Name ~{N}-[4-[(3-chloro-10-methyl-acridin-10-ium-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)Cl)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2[n+](c2c1ccc(c2)Cl)C)NS(=O)(=O)C

InChI 1/C22H20ClN3O3S/c1-26-19-7-5-4-6-16(19)22(17-10-8-14(23)12-20(17)26)24-18-11-9-15(13-21(18)29-2)25-30(3,27)28/h4-13,25H,1-3H3/p+1/fC22H21ClN3O3S/h24H/q+1

InChI_3D 1S/C22H20ClN3O3S/c1-26-19-7-5-4-6-16(19)22(17-10-8-14(23)12-20(17)26)24-18-11-9-15(13-21(18)29-2)25-30(3,27)28/h4-13,25H,1-3H3/p+1

AuxInfo 1/5/N:20,21,22,1,2,3,5,8,6,4,7,9,10,19,15,11,12,16,13,14,18,17,30,24,25,23,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s10d16;s8d9;;;;s13d14s20;s16s17;s15;;;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2154,.0028,0;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;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;5.2158,-1.0053,0;2.6029,-2.5046,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;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;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,.2525,0;4.3417,-2.0068,0;.1984,5.1253,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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 CHEMBL106286

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106286.sdf

Formula	C₂₂H₂₁ClN₃O₃S
MW	442.94
InChIKey	QARASDYLZFENIJ-ZKZRXXRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.8214
PSA	79.69
MR	124.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.02463
PM7_Total_Energy_ev	-4865.89846
PM7_Electronic_Energy_ev	-41322.11471
PM7_Dipole_Debye	15.95155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-5.671
PM7_COSMO_Area_square_ang	419.93
PM7_COSMO_Volue_cubic_ang	493.56
PM7_Electron_Affinity_ev	5.671
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	5.252
PM7_Global_Hardness_ev	2.626
PM7_Global_Softness_ev	0.38080731150038083
PM7_Chemical_Potential_ev	-8.297
PM7_Electronigativity_ev	8.297
PM7_Back_Donation_Energy_ev	-0.6565
PM7_Electrophilicity_ev	13.107427456207159
OPENEYE_Name	~{N}-[4-[(3-chloro-10-methyl-acridin-10-ium-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)Cl)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2[n+](c2c1ccc(c2)Cl)C)NS(=O)(=O)C
InChI	1/C22H20ClN3O3S/c1-26-19-7-5-4-6-16(19)22(17-10-8-14(23)12-20(17)26)24-18-11-9-15(13-21(18)29-2)25-30(3,27)28/h4-13,25H,1-3H3/p+1/fC22H21ClN3O3S/h24H/q+1
InChI_3D	1S/C22H20ClN3O3S/c1-26-19-7-5-4-6-16(19)22(17-10-8-14(23)12-20(17)26)24-18-11-9-15(13-21(18)29-2)25-30(3,27)28/h4-13,25H,1-3H3/p+1
AuxInfo	1/5/N:20,21,22,1,2,3,5,8,6,4,7,9,10,19,15,11,12,16,13,14,18,17,30,24,25,23,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s10d16;s8d9;;;;s13d14s20;s16s17;s15;;;s18s21;s22s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2154,.0028,0;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;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;5.2158,-1.0053,0;2.6029,-2.5046,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;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;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,.2525,0;4.3417,-2.0068,0;.1984,5.1253,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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	CHEMBL106286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106286.sdf