CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106138 (6442)

Formula C₂₃H₂₃N₃O₃S

MW 421.51

InChIKey WUAXOVBNRFBWIQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

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 3.6

logP 6.3553

PSA 88.7

MR 123.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.17491

PM7_Total_Energy_ev -4755.56225

PM7_Electronic_Energy_ev -40810.84324

PM7_Dipole_Debye 3.19994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 421.11

PM7_COSMO_Volue_cubic_ang 488.83

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 3.5467338162762023

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

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)C)NS(=O)(=O)C

InChI 1/C23H23N3O3S/c1-14-8-10-17-20(12-14)25-22-15(2)6-5-7-18(22)23(17)24-19-11-9-16(13-21(19)29-3)26-30(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O3S/c1-14-8-10-17-20(12-14)25-22-15(2)6-5-7-18(22)23(17)24-19-11-9-16(13-21(19)29-3)26-30(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,4,2,5,6,3,7,8,9,12,13,16,11,10,17,14,19,15,18,25,24,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;;s2;s3;s5d8;d4;s8s11;d10s13;s6d9;s7;s10d11;s9d17;s12;s13;;;d14s15;s17s18;s16;;;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;6.0813,-1.5062,0;.8676,-2.5033,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.138,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;3.7385,5.641,0;2.7385,5.6412,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL106138

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106138.sdf

Formula	C₂₃H₂₃N₃O₃S
MW	421.51
InChIKey	WUAXOVBNRFBWIQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
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	3.6
logP	6.3553
PSA	88.7
MR	123.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.17491
PM7_Total_Energy_ev	-4755.56225
PM7_Electronic_Energy_ev	-40810.84324
PM7_Dipole_Debye	3.19994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	421.11
PM7_COSMO_Volue_cubic_ang	488.83
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	3.5467338162762023
OPENEYE_Name	~{N}-[4-[(3,5-dimethylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)C)NS(=O)(=O)C
InChI	1/C23H23N3O3S/c1-14-8-10-17-20(12-14)25-22-15(2)6-5-7-18(22)23(17)24-19-11-9-16(13-21(19)29-3)26-30(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O3S/c1-14-8-10-17-20(12-14)25-22-15(2)6-5-7-18(22)23(17)24-19-11-9-16(13-21(19)29-3)26-30(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,4,2,5,6,3,7,8,9,12,13,16,11,10,17,14,19,15,18,25,24,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;;s2;s3;s5d8;d4;s8s11;d10s13;s6d9;s7;s10d11;s9d17;s12;s13;;;d14s15;s17s18;s16;;;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;6.0813,-1.5062,0;.8676,-2.5033,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.138,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;3.7385,5.641,0;2.7385,5.6412,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL106138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106138.sdf