CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110555 (11414)

Formula C₂₂H₂₁N₃O₃S

MW 407.49

InChIKey CFHWTJXSSCOHFI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 3.31

logP 6.0469

PSA 88.7

MR 118.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.76264

PM7_Total_Energy_ev -4605.50778

PM7_Electronic_Energy_ev -37835.39694

PM7_Dipole_Debye 6.05313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 406.91

PM7_COSMO_Volue_cubic_ang 468

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 6.546

PM7_Global_Hardness_ev 3.273

PM7_Global_Softness_ev 0.30553009471432935

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.81825

PM7_Electrophilicity_ev 3.664895203177513

OPENEYE_Name ~{N}-[4-[(3-methoxy-5-methyl-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C

InChI 1/C22H21N3O3S/c1-14-5-4-6-19-21(14)24-20-13-17(28-2)11-12-18(20)22(19)23-15-7-9-16(10-8-15)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N3O3S/c1-14-5-4-6-19-21(14)24-20-13-17(28-2)11-12-18(20)22(19)23-15-7-9-16(10-8-15)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,4,2,5,6,7,8,9,3,10,13,16,17,19,12,11,14,15,18,24,23,25,26,27,28,29/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;s13;;;d14s15;s16s18;s17;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;.8676,-2.5033,0;6.9479,-1.0071,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;6.0813,-1.5062,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL110555

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110555.sdf

Formula	C₂₂H₂₁N₃O₃S
MW	407.49
InChIKey	CFHWTJXSSCOHFI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	3.31
logP	6.0469
PSA	88.7
MR	118.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.76264
PM7_Total_Energy_ev	-4605.50778
PM7_Electronic_Energy_ev	-37835.39694
PM7_Dipole_Debye	6.05313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	406.91
PM7_COSMO_Volue_cubic_ang	468
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	6.546
PM7_Global_Hardness_ev	3.273
PM7_Global_Softness_ev	0.30553009471432935
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.81825
PM7_Electrophilicity_ev	3.664895203177513
OPENEYE_Name	~{N}-[4-[(3-methoxy-5-methyl-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C
InChI	1/C22H21N3O3S/c1-14-5-4-6-19-21(14)24-20-13-17(28-2)11-12-18(20)22(19)23-15-7-9-16(10-8-15)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N3O3S/c1-14-5-4-6-19-21(14)24-20-13-17(28-2)11-12-18(20)22(19)23-15-7-9-16(10-8-15)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,4,2,5,6,7,8,9,3,10,13,16,17,19,12,11,14,15,18,24,23,25,26,27,28,29/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;s13;;;d14s15;s16s18;s17;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;.8676,-2.5033,0;6.9479,-1.0071,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;6.0813,-1.5062,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL110555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110555.sdf