CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106676 (7068)

Formula C₂₃H₂₁N₃O₃S

MW 419.5

InChIKey KEGLJVUBYOYWLR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 5.988

PSA 87.75

MR 121.778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.65605

PM7_Total_Energy_ev -4728.77284

PM7_Electronic_Energy_ev -40102.99945

PM7_Dipole_Debye 4.70929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.874

PM7_COSMO_Area_square_ang 408.22

PM7_COSMO_Volue_cubic_ang 481.34

PM7_Electron_Affinity_ev 1.874

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 6.657

PM7_Global_Hardness_ev 3.3285

PM7_Global_Softness_ev 0.3004356316659156

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.832125

PM7_Electrophilicity_ev 4.065796342196185

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-propanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CC)S(=O)(=O)C

Canonical_SMILES CCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H21N3O3S/c1-3-22(27)26(30(2,28)29)17-14-12-16(13-15-17)24-23-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)23/h4-15H,3H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H21N3O3S/c1-3-22(27)26(30(2,28)29)17-14-12-16(13-15-17)24-23-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)23/h4-15H,3H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,20,19,25,24,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(28,29)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20s21;s15d16;s17s19;s18s20;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;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;7.3586,6.0246,0;5.6239,7.02,0;9.096,4.0293,0;6.4913,6.5223,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.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;5.8727,7.4537,0;5.3751,6.5863,0;5.1902,7.2688,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;2.1628,2.5055,0;

Duplicates CHEMBL106676;CHEMBL3252065_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106676.sdf

Formula	C₂₃H₂₁N₃O₃S
MW	419.5
InChIKey	KEGLJVUBYOYWLR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	5.988
PSA	87.75
MR	121.778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.65605
PM7_Total_Energy_ev	-4728.77284
PM7_Electronic_Energy_ev	-40102.99945
PM7_Dipole_Debye	4.70929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.874
PM7_COSMO_Area_square_ang	408.22
PM7_COSMO_Volue_cubic_ang	481.34
PM7_Electron_Affinity_ev	1.874
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	6.657
PM7_Global_Hardness_ev	3.3285
PM7_Global_Softness_ev	0.3004356316659156
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.832125
PM7_Electrophilicity_ev	4.065796342196185
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-propanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CC)S(=O)(=O)C
Canonical_SMILES	CCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H21N3O3S/c1-3-22(27)26(30(2,28)29)17-14-12-16(13-15-17)24-23-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)23/h4-15H,3H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H21N3O3S/c1-3-22(27)26(30(2,28)29)17-14-12-16(13-15-17)24-23-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)23/h4-15H,3H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,20,19,25,24,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(28,29)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20s21;s15d16;s17s19;s18s20;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;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;7.3586,6.0246,0;5.6239,7.02,0;9.096,4.0293,0;6.4913,6.5223,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.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;5.8727,7.4537,0;5.3751,6.5863,0;5.1902,7.2688,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;2.1628,2.5055,0;
Duplicates	CHEMBL106676;CHEMBL3252065_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106676.sdf