CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107375 (7872)

Formula C₂₂H₂₁N₃O₂S

MW 391.49

InChIKey YPXOBBZUGXYBDC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 6.4284

PSA 79.47

MR 116.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.3614

PM7_Total_Energy_ev -4310.53809

PM7_Electronic_Energy_ev -35512.9171

PM7_Dipole_Debye 6.29633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 395.27

PM7_COSMO_Volue_cubic_ang 460.79

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 6.573

PM7_Global_Hardness_ev 3.2865

PM7_Global_Softness_ev 0.3042750646584512

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.821625

PM7_Electrophilicity_ev 3.757177886809676

OPENEYE_Name ~{N}-[4-[(3-methylacridin-9-yl)amino]phenyl]ethanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)C)Nc4ccc(cc4)NS(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)C

InChI 1/C22H21N3O2S/c1-3-28(26,27)25-17-11-9-16(10-12-17)23-22-18-6-4-5-7-20(18)24-21-14-15(2)8-13-19(21)22/h4-14,25H,3H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N3O2S/c1-3-28(26,27)25-17-11-9-16(10-12-17)23-22-18-6-4-5-7-20(18)24-21-14-15(2)8-13-19(21)22/h4-14,25H,3H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:21,20,22,1,2,3,6,5,7,8,9,10,4,11,14,17,18,12,13,15,16,19,24,23,25,26,27,28/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s8;;d3;s4;s5d11;d6s12;s11s13;s7d8;s9d10;s12d13;s14;;s21;s15d16;s17s19;s18;;;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;6.0813,-1.5062,0;9.9634,3.5316,0;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;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;9.7145,3.0979,0;10.2122,3.9653,0;10.397,3.2827,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107375

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107375.sdf

Formula	C₂₂H₂₁N₃O₂S
MW	391.49
InChIKey	YPXOBBZUGXYBDC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	6.4284
PSA	79.47
MR	116.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.3614
PM7_Total_Energy_ev	-4310.53809
PM7_Electronic_Energy_ev	-35512.9171
PM7_Dipole_Debye	6.29633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	395.27
PM7_COSMO_Volue_cubic_ang	460.79
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	6.573
PM7_Global_Hardness_ev	3.2865
PM7_Global_Softness_ev	0.3042750646584512
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.821625
PM7_Electrophilicity_ev	3.757177886809676
OPENEYE_Name	~{N}-[4-[(3-methylacridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)C)Nc4ccc(cc4)NS(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)C
InChI	1/C22H21N3O2S/c1-3-28(26,27)25-17-11-9-16(10-12-17)23-22-18-6-4-5-7-20(18)24-21-14-15(2)8-13-19(21)22/h4-14,25H,3H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N3O2S/c1-3-28(26,27)25-17-11-9-16(10-12-17)23-22-18-6-4-5-7-20(18)24-21-14-15(2)8-13-19(21)22/h4-14,25H,3H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:21,20,22,1,2,3,6,5,7,8,9,10,4,11,14,17,18,12,13,15,16,19,24,23,25,26,27,28/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s8;;d3;s4;s5d11;d6s12;s11s13;s7d8;s9d10;s12d13;s14;;s21;s15d16;s17s19;s18;;;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;6.0813,-1.5062,0;9.9634,3.5316,0;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;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;9.7145,3.0979,0;10.2122,3.9653,0;10.397,3.2827,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107375.sdf