CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188959_p7 (2530975)

Formula C₂₃H₂₈N₃O₃S₂

MW 458.61

InChIKey TWQMYDGVEKAUFK-DFOMUBAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.4483

PSA 116.33

MR 127.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.09593

PM7_Total_Energy_ev -4994.30873

PM7_Electronic_Energy_ev -47069.29505

PM7_Dipole_Debye 17.69956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.625

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 412.23

PM7_COSMO_Volue_cubic_ang 554.89

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 11.625

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -7.6265

PM7_Electronigativity_ev 7.6265

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 7.273165218206827

OPENEYE_Name diethyl-[[2-[[[3-(2-thienylsulfonylamino)benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NS(=O)(=O)c3cccs3)C[NH+](CC)CC

Canonical_SMILES CC[NH+](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)/p+1/fC23H28N3O3S2/h24,26H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.4548,-5.6504,0;4.194,-6.3238,0;5.6627,.527,0;;5.4506,-.4503,0;3.6627,-4.6722,0;5.1509,-6.016,0;4.9167,1.2006,0;1.0015,0,0;3.7539,-.0871,0;-.3065,.9518,0;4.5,-.7608,0;4.6196,-4.3643,0;5.3686,-5.0347,0;3.9585,.897,0;1.3133,.9518,0;4.2921,-1.7389,0;7.885,-6.3261,0;6.6599,-2.5183,0;4.8274,-3.3862,0;6.3205,-4.7284,0;7.5787,-5.3741,0;6.9662,-3.4702,0;3.2163,1.5672,0;5.0353,-2.408,0;7.2725,-4.4222,0;3.3411,-2.048,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;2.9788,-5.8035,0;4.088,-6.8124,0;6.1387,.6801,0;-.2944,-.4041,0;5.8217,-.7854,0;3.2916,-4.3371,0;5.5205,-6.3527,0;5.0228,1.6892,0;1.2949,-.4049,0;3.2786,-.2424,0;-.7821,1.1061,0;7.409,-6.4792,0;8.3609,-6.1729,0;8.0381,-6.802,0;7.1359,-2.3651,0;6.184,-2.6714,0;6.5068,-2.0423,0;4.3384,-3.2822,0;5.3165,-3.4901,0;6.4736,-5.2044,0;6.1674,-4.2524,0;8.0547,-5.221,0;7.1027,-5.5272,0;6.4902,-3.6233,0;7.4422,-3.3171,0;3.3209,2.0561,0;5.5108,-2.2535,0;7.7484,-4.269,0;

Duplicates CHEMBL5188959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p7.sdf

Formula	C₂₃H₂₈N₃O₃S₂
MW	458.61
InChIKey	TWQMYDGVEKAUFK-DFOMUBAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.4483
PSA	116.33
MR	127.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.09593
PM7_Total_Energy_ev	-4994.30873
PM7_Electronic_Energy_ev	-47069.29505
PM7_Dipole_Debye	17.69956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.625
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	412.23
PM7_COSMO_Volue_cubic_ang	554.89
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	11.625
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-7.6265
PM7_Electronigativity_ev	7.6265
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	7.273165218206827
OPENEYE_Name	diethyl-[[2-[[[3-(2-thienylsulfonylamino)benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NS(=O)(=O)c3cccs3)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](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)/p+1/fC23H28N3O3S2/h24,26H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.4548,-5.6504,0;4.194,-6.3238,0;5.6627,.527,0;;5.4506,-.4503,0;3.6627,-4.6722,0;5.1509,-6.016,0;4.9167,1.2006,0;1.0015,0,0;3.7539,-.0871,0;-.3065,.9518,0;4.5,-.7608,0;4.6196,-4.3643,0;5.3686,-5.0347,0;3.9585,.897,0;1.3133,.9518,0;4.2921,-1.7389,0;7.885,-6.3261,0;6.6599,-2.5183,0;4.8274,-3.3862,0;6.3205,-4.7284,0;7.5787,-5.3741,0;6.9662,-3.4702,0;3.2163,1.5672,0;5.0353,-2.408,0;7.2725,-4.4222,0;3.3411,-2.048,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;2.9788,-5.8035,0;4.088,-6.8124,0;6.1387,.6801,0;-.2944,-.4041,0;5.8217,-.7854,0;3.2916,-4.3371,0;5.5205,-6.3527,0;5.0228,1.6892,0;1.2949,-.4049,0;3.2786,-.2424,0;-.7821,1.1061,0;7.409,-6.4792,0;8.3609,-6.1729,0;8.0381,-6.802,0;7.1359,-2.3651,0;6.184,-2.6714,0;6.5068,-2.0423,0;4.3384,-3.2822,0;5.3165,-3.4901,0;6.4736,-5.2044,0;6.1674,-4.2524,0;8.0547,-5.221,0;7.1027,-5.5272,0;6.4902,-3.6233,0;7.4422,-3.3171,0;3.3209,2.0561,0;5.5108,-2.2535,0;7.7484,-4.269,0;
Duplicates	CHEMBL5188959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188959_p7.sdf