CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188959_p0 (2530974)

Formula C₂₃H₂₇N₃O₃S₂

MW 457.6

InChIKey TWQMYDGVEKAUFK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

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 4.57

logP 5.8654

PSA 115.13

MR 126.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.48135

PM7_Total_Energy_ev -4986.49309

PM7_Electronic_Energy_ev -46644.12338

PM7_Dipole_Debye 5.95995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 407.05

PM7_COSMO_Volue_cubic_ang 556.36

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.263327626459144

OPENEYE_Name ~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-(2-thienylsulfonylamino)benzamide

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NS(=O)(=O)c3cccs3)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NS(=O)(=O)c1cccs1)CC

InChI 1/C23H27N3O3S2/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-24-23(27)18-11-7-12-21(15-18)25-31(28,29)22-13-8-14-30-22/h5-15,25H,3-4,16-17H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H27N3O3S2/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-24-23(27)18-11-7-12-21(15-18)25-31(28,29)22-13-8-14-30-22/h5-15,25H,3-4,16-17H2,1-2H3,(H,24,27)

AuxInfo 1/1/N:18,19,22,23,1,2,3,4,6,7,5,8,9,11,10,20,21,12,13,14,15,16,17,25,24,26,27,28,29,30,31/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d7s13;d8s10;d9;s12;;;s13;s14;s18;s19;s15;s17s20;s21s22s23;d17;;;s11s16;s16s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:10.981,1.5501,0;11.1974,2.5264,0;5.0566,-1.2634,0;;6.0073,-.9529,0;10.029,1.2439,0;10.4543,3.2034,0;4.3106,-.5897,0;1.0015,0,0;5.4733,.698,0;-.3065,.9518,0;6.2194,.0243,0;9.2859,1.9208,0;9.4948,2.904,0;4.5151,.3944,0;1.3133,.9518,0;7.1713,.3306,0;6.1106,3.6439,0;8.4435,6.2047,0;8.334,1.6145,0;8.7555,3.5774,0;7.0635,3.9474,0;8.2299,5.2278,0;3.2163,1.5672,0;7.382,1.3082,0;8.0163,4.2509,0;7.9126,-.3406,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;11.3506,1.2134,0;11.674,2.6775,0;4.9527,-1.7525,0;-.2944,-.4041,0;6.3784,-1.288,0;9.9229,.7552,0;10.5625,3.6915,0;3.8353,-.745,0;1.2949,-.4049,0;5.5794,1.1866,0;-.7821,1.1061,0;6.2624,3.1675,0;5.9589,4.1203,0;5.6342,3.4921,0;7.955,6.3115,0;8.9319,6.0979,0;8.5503,6.6932,0;8.4871,1.1385,0;8.1808,2.0905,0;8.4188,3.2078,0;9.0923,3.947,0;6.9117,4.4238,0;7.2152,3.4709,0;8.7183,5.121,0;7.7414,5.3346,0;3.3209,2.0561,0;7.0114,1.6438,0;

Duplicates CHEMBL5188959_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p0.sdf

Formula	C₂₃H₂₇N₃O₃S₂
MW	457.6
InChIKey	TWQMYDGVEKAUFK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
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	4.57
logP	5.8654
PSA	115.13
MR	126.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.48135
PM7_Total_Energy_ev	-4986.49309
PM7_Electronic_Energy_ev	-46644.12338
PM7_Dipole_Debye	5.95995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	407.05
PM7_COSMO_Volue_cubic_ang	556.36
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.263327626459144
OPENEYE_Name	~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-(2-thienylsulfonylamino)benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NS(=O)(=O)c3cccs3)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NS(=O)(=O)c1cccs1)CC
InChI	1/C23H27N3O3S2/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-24-23(27)18-11-7-12-21(15-18)25-31(28,29)22-13-8-14-30-22/h5-15,25H,3-4,16-17H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H27N3O3S2/c1-3-26(4-2)17-20-10-6-5-9-19(20)16-24-23(27)18-11-7-12-21(15-18)25-31(28,29)22-13-8-14-30-22/h5-15,25H,3-4,16-17H2,1-2H3,(H,24,27)
AuxInfo	1/1/N:18,19,22,23,1,2,3,4,6,7,5,8,9,11,10,20,21,12,13,14,15,16,17,25,24,26,27,28,29,30,31/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d7s13;d8s10;d9;s12;;;s13;s14;s18;s19;s15;s17s20;s21s22s23;d17;;;s11s16;s16s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:10.981,1.5501,0;11.1974,2.5264,0;5.0566,-1.2634,0;;6.0073,-.9529,0;10.029,1.2439,0;10.4543,3.2034,0;4.3106,-.5897,0;1.0015,0,0;5.4733,.698,0;-.3065,.9518,0;6.2194,.0243,0;9.2859,1.9208,0;9.4948,2.904,0;4.5151,.3944,0;1.3133,.9518,0;7.1713,.3306,0;6.1106,3.6439,0;8.4435,6.2047,0;8.334,1.6145,0;8.7555,3.5774,0;7.0635,3.9474,0;8.2299,5.2278,0;3.2163,1.5672,0;7.382,1.3082,0;8.0163,4.2509,0;7.9126,-.3406,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;11.3506,1.2134,0;11.674,2.6775,0;4.9527,-1.7525,0;-.2944,-.4041,0;6.3784,-1.288,0;9.9229,.7552,0;10.5625,3.6915,0;3.8353,-.745,0;1.2949,-.4049,0;5.5794,1.1866,0;-.7821,1.1061,0;6.2624,3.1675,0;5.9589,4.1203,0;5.6342,3.4921,0;7.955,6.3115,0;8.9319,6.0979,0;8.5503,6.6932,0;8.4871,1.1385,0;8.1808,2.0905,0;8.4188,3.2078,0;9.0923,3.947,0;6.9117,4.4238,0;7.2152,3.4709,0;8.7183,5.121,0;7.7414,5.3346,0;3.3209,2.0561,0;7.0114,1.6438,0;
Duplicates	CHEMBL5188959_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p0.sdf