CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106693 (7084)

Formula C₂₂H₂₁N₃O₃S

MW 407.49

InChIKey YOWQSGDMLXAUHN-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 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 5.7465

PSA 88.7

MR 117.761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.40644

PM7_Total_Energy_ev -4604.89949

PM7_Electronic_Energy_ev -37681.57949

PM7_Dipole_Debye 5.60951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 406.43

PM7_COSMO_Volue_cubic_ang 473.49

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 6.546

PM7_Global_Hardness_ev 3.273

PM7_Global_Softness_ev 0.30553009471432935

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.81825

PM7_Electrophilicity_ev 3.8681674304919036

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-2-methoxy-ethanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCOC

Canonical_SMILES COCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H21N3O3S/c1-28-14-15-29(26,27)25-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13,25H,14-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N3O3S/c1-28-14-15-29(26,27)25-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13,25H,14-15H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,19,24,23,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s15d16;s17s19;s18;;;s20s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;11.0496,2.1595,0;9.3149,3.1548,0;8.4475,3.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;8.0778,5.0176,0;7.0825,3.2829,0;10.1822,2.6572,0;7.5801,4.1502,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;10.8007,1.7258,0;11.2984,2.5932,0;11.4832,1.9106,0;9.066,2.7212,0;9.5637,3.5885,0;8.6963,4.0862,0;8.1987,3.2189,0;2.1628,2.5055,0;6.7114,5.1479,0;

Duplicates CHEMBL106693;CHEMBL3277430_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106693.sdf

Formula	C₂₂H₂₁N₃O₃S
MW	407.49
InChIKey	YOWQSGDMLXAUHN-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	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	5.7465
PSA	88.7
MR	117.761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.40644
PM7_Total_Energy_ev	-4604.89949
PM7_Electronic_Energy_ev	-37681.57949
PM7_Dipole_Debye	5.60951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	406.43
PM7_COSMO_Volue_cubic_ang	473.49
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	6.546
PM7_Global_Hardness_ev	3.273
PM7_Global_Softness_ev	0.30553009471432935
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.81825
PM7_Electrophilicity_ev	3.8681674304919036
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-2-methoxy-ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCOC
Canonical_SMILES	COCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H21N3O3S/c1-28-14-15-29(26,27)25-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13,25H,14-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N3O3S/c1-28-14-15-29(26,27)25-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13,25H,14-15H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,19,24,23,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s15d16;s17s19;s18;;;s20s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;11.0496,2.1595,0;9.3149,3.1548,0;8.4475,3.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;8.0778,5.0176,0;7.0825,3.2829,0;10.1822,2.6572,0;7.5801,4.1502,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;10.8007,1.7258,0;11.2984,2.5932,0;11.4832,1.9106,0;9.066,2.7212,0;9.5637,3.5885,0;8.6963,4.0862,0;8.1987,3.2189,0;2.1628,2.5055,0;6.7114,5.1479,0;
Duplicates	CHEMBL106693;CHEMBL3277430_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106693.sdf