CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192679_p7 (2535097)

Formula C₂₂H₂₅ClN₃O₅S

MW 478.97

InChIKey JDXDIXFXUKZNHW-LLPBHKHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.6565

PSA 137.59

MR 124.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.77622

PM7_Total_Energy_ev -5512.16481

PM7_Electronic_Energy_ev -50030.44483

PM7_Dipole_Debye 9.57556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.881

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 436.21

PM7_COSMO_Volue_cubic_ang 536.34

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 11.881

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -7.902

PM7_Electronigativity_ev 7.902

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 7.846394068861523

OPENEYE_Name 2-[4-chloro-2-[[(1~{S})-1-[(1,1-dioxobenzothiophen-6-yl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium

SMILES c1cc(cc2c1C=CS2(=O)=O)NC(=O)C(C(C)C)NC(=O)c3cc(ccc3OCC[NH3+])Cl

Canonical_SMILES [NH3+]CCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2)C(C)C)Cl

InChI 1/C22H24ClN3O5S/c1-13(2)20(26-21(27)17-11-15(23)4-6-18(17)31-9-8-24)22(28)25-16-5-3-14-7-10-32(29,30)19(14)12-16/h3-7,10-13,20H,8-9,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/fC22H25ClN3O5S/h24-26H/q+1

InChI_3D 1S/C22H24ClN3O5S/c1-13(2)20(26-21(27)17-11-15(23)4-6-18(17)31-9-8-24)22(28)25-16-5-3-14-7-10-32(29,30)19(14)12-16/h3-7,10-13,20H,8-9,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/t20-/m0/s1

AuxInfo 1/1/N:17,18,1,4,2,3,13,19,20,14,5,6,22,7,12,9,8,10,11,21,15,16,32,23,24,25,26,27,28,29,30,31/E:(1,2)(29,30)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;s7;d13;s8;;;;;s19;s16;s17s18s21;s19;s9s16;s15s21;d15;d16;;;s10s20;s11s14d28d29;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s23;/rC:.868,-.4978,0;;-3.0842,-2.8364,0;-4.0894,-2.8408,0;-4.0971,-1.1058,0;.868,1.5138,0;1.736,-.0012,0;-3.0919,-1.1014,0;0,1.0058,0;-2.5905,-1.9667,0;1.736,1.0058,0;-4.6009,-1.9756,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5944,-.2339,0;-1.732,1.0007,0;-2.9696,2.8631,0;-4.3345,2.493,0;-.5829,-3.6899,0;-1.0867,-2.8261,0;-2.5995,1.4981,0;-3.467,1.9956,0;-.0791,-4.5538,0;-.8675,1.5032,0;-3.097,.6306,0;-1.5944,-.231,0;-1.7291,.0007,0;2.2871,2.2305,0;3.5598,1.8169,0;-1.5906,-1.9623,0;2.6938,1.3169,0;-5.6009,-1.98,0;.8677,-.9978,0;-.4327,-.2506,0;-2.8317,-3.2679,0;-4.3362,-3.2757,0;-4.3477,-.6732,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.5359,2.6143,0;-3.4034,3.1118,0;-2.7209,3.2968,0;-4.5833,2.0593,0;-4.0858,2.9268,0;-4.7683,2.7417,0;-1.0148,-3.9418,0;-.151,-3.438,0;-.6548,-2.5742,0;-1.5187,-3.078,0;-2.3508,1.9319,0;-3.7158,1.5618,0;-.511,-4.8057,0;.3528,-4.3019,0;-.869,2.0032,0;-3.597,.6291,0;.1728,-4.9857,0;

Duplicates CHEMBL5192679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p7.sdf

Formula	C₂₂H₂₅ClN₃O₅S
MW	478.97
InChIKey	JDXDIXFXUKZNHW-LLPBHKHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.6565
PSA	137.59
MR	124.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.77622
PM7_Total_Energy_ev	-5512.16481
PM7_Electronic_Energy_ev	-50030.44483
PM7_Dipole_Debye	9.57556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.881
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	436.21
PM7_COSMO_Volue_cubic_ang	536.34
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	11.881
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-7.902
PM7_Electronigativity_ev	7.902
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	7.846394068861523
OPENEYE_Name	2-[4-chloro-2-[[(1~{S})-1-[(1,1-dioxobenzothiophen-6-yl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium
SMILES	c1cc(cc2c1C=CS2(=O)=O)NC(=O)C(C(C)C)NC(=O)c3cc(ccc3OCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2)C(C)C)Cl
InChI	1/C22H24ClN3O5S/c1-13(2)20(26-21(27)17-11-15(23)4-6-18(17)31-9-8-24)22(28)25-16-5-3-14-7-10-32(29,30)19(14)12-16/h3-7,10-13,20H,8-9,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/fC22H25ClN3O5S/h24-26H/q+1
InChI_3D	1S/C22H24ClN3O5S/c1-13(2)20(26-21(27)17-11-15(23)4-6-18(17)31-9-8-24)22(28)25-16-5-3-14-7-10-32(29,30)19(14)12-16/h3-7,10-13,20H,8-9,24H2,1-2H3,(H,25,28)(H,26,27)/p+1/t20-/m0/s1
AuxInfo	1/1/N:17,18,1,4,2,3,13,19,20,14,5,6,22,7,12,9,8,10,11,21,15,16,32,23,24,25,26,27,28,29,30,31/E:(1,2)(29,30)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;s7;d13;s8;;;;;s19;s16;s17s18s21;s19;s9s16;s15s21;d15;d16;;;s10s20;s11s14d28d29;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s23;/rC:.868,-.4978,0;;-3.0842,-2.8364,0;-4.0894,-2.8408,0;-4.0971,-1.1058,0;.868,1.5138,0;1.736,-.0012,0;-3.0919,-1.1014,0;0,1.0058,0;-2.5905,-1.9667,0;1.736,1.0058,0;-4.6009,-1.9756,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5944,-.2339,0;-1.732,1.0007,0;-2.9696,2.8631,0;-4.3345,2.493,0;-.5829,-3.6899,0;-1.0867,-2.8261,0;-2.5995,1.4981,0;-3.467,1.9956,0;-.0791,-4.5538,0;-.8675,1.5032,0;-3.097,.6306,0;-1.5944,-.231,0;-1.7291,.0007,0;2.2871,2.2305,0;3.5598,1.8169,0;-1.5906,-1.9623,0;2.6938,1.3169,0;-5.6009,-1.98,0;.8677,-.9978,0;-.4327,-.2506,0;-2.8317,-3.2679,0;-4.3362,-3.2757,0;-4.3477,-.6732,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.5359,2.6143,0;-3.4034,3.1118,0;-2.7209,3.2968,0;-4.5833,2.0593,0;-4.0858,2.9268,0;-4.7683,2.7417,0;-1.0148,-3.9418,0;-.151,-3.438,0;-.6548,-2.5742,0;-1.5187,-3.078,0;-2.3508,1.9319,0;-3.7158,1.5618,0;-.511,-4.8057,0;.3528,-4.3019,0;-.869,2.0032,0;-3.597,.6291,0;.1728,-4.9857,0;
Duplicates	CHEMBL5192679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p7.sdf