CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192679_p0 (2535096)

Formula C₂₂H₂₄ClN₃O₅S

MW 477.96

InChIKey JDXDIXFXUKZNHW-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 5.0736

PSA 135.97

MR 122.973

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.19078

PM7_Total_Energy_ev -5504.35835

PM7_Electronic_Energy_ev -48773.24483

PM7_Dipole_Debye 5.97527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 439.78

PM7_COSMO_Volue_cubic_ang 535.52

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.6747201257861635

OPENEYE_Name 2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[(1,1-dioxobenzothiophen-6-yl)carbamoyl]-2-methyl-propyl]benzamide

SMILES c1cc(cc2c1C=CS2(=O)=O)NC(=O)C(C(C)C)NC(=O)c3cc(ccc3OCCN)Cl

Canonical_SMILES NCCOc1ccc(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)/f/h25-26H

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)/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:56cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.868,-.4978,0;;-2.1149,5.8326,0;-1.1097,5.8371,0;-1.102,4.1021,0;.868,1.5138,0;1.736,-.0012,0;-2.1072,4.0977,0;0,1.0058,0;-2.6085,4.963,0;1.736,1.0058,0;-.5982,4.9718,0;2.6938,-.3125,0;3.2858,.5023,0;-2.6047,3.2302,0;-1.732,1.0007,0;-3.9645,1.1281,0;-4.3345,2.493,0;-4.6161,6.6862,0;-4.1123,5.8224,0;-2.5995,1.4981,0;-3.467,1.9956,0;-5.12,7.55,0;-.8675,1.5032,0;-2.1021,2.3656,0;-3.6047,3.2272,0;-1.7291,.0007,0;2.2871,2.2305,0;3.5598,1.8169,0;-3.6085,4.9586,0;2.6938,1.3169,0;.4018,4.9762,0;.8677,-.9978,0;-.4327,-.2506,0;-2.3674,6.2642,0;-.8629,6.2719,0;-.8514,3.6694,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-4.3982,1.3768,0;-3.5307,.8793,0;-4.2132,.6943,0;-4.5833,2.0593,0;-4.0858,2.9268,0;-4.7683,2.7417,0;-5.0481,6.4343,0;-4.1842,6.9381,0;-4.5442,5.5705,0;-3.6804,6.0743,0;-2.8483,1.0644,0;-3.2183,2.4293,0;-5.62,7.5478,0;-4.8719,7.9841,0;-.869,2.0032,0;-1.6021,2.3671,0;

Duplicates CHEMBL5192679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p0.sdf

Formula	C₂₂H₂₄ClN₃O₅S
MW	477.96
InChIKey	JDXDIXFXUKZNHW-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	5.0736
PSA	135.97
MR	122.973
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.19078
PM7_Total_Energy_ev	-5504.35835
PM7_Electronic_Energy_ev	-48773.24483
PM7_Dipole_Debye	5.97527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	439.78
PM7_COSMO_Volue_cubic_ang	535.52
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.6747201257861635
OPENEYE_Name	2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[(1,1-dioxobenzothiophen-6-yl)carbamoyl]-2-methyl-propyl]benzamide
SMILES	c1cc(cc2c1C=CS2(=O)=O)NC(=O)C(C(C)C)NC(=O)c3cc(ccc3OCCN)Cl
Canonical_SMILES	NCCOc1ccc(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)/f/h25-26H
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)/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:56cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.868,-.4978,0;;-2.1149,5.8326,0;-1.1097,5.8371,0;-1.102,4.1021,0;.868,1.5138,0;1.736,-.0012,0;-2.1072,4.0977,0;0,1.0058,0;-2.6085,4.963,0;1.736,1.0058,0;-.5982,4.9718,0;2.6938,-.3125,0;3.2858,.5023,0;-2.6047,3.2302,0;-1.732,1.0007,0;-3.9645,1.1281,0;-4.3345,2.493,0;-4.6161,6.6862,0;-4.1123,5.8224,0;-2.5995,1.4981,0;-3.467,1.9956,0;-5.12,7.55,0;-.8675,1.5032,0;-2.1021,2.3656,0;-3.6047,3.2272,0;-1.7291,.0007,0;2.2871,2.2305,0;3.5598,1.8169,0;-3.6085,4.9586,0;2.6938,1.3169,0;.4018,4.9762,0;.8677,-.9978,0;-.4327,-.2506,0;-2.3674,6.2642,0;-.8629,6.2719,0;-.8514,3.6694,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-4.3982,1.3768,0;-3.5307,.8793,0;-4.2132,.6943,0;-4.5833,2.0593,0;-4.0858,2.9268,0;-4.7683,2.7417,0;-5.0481,6.4343,0;-4.1842,6.9381,0;-4.5442,5.5705,0;-3.6804,6.0743,0;-2.8483,1.0644,0;-3.2183,2.4293,0;-5.62,7.5478,0;-4.8719,7.9841,0;-.869,2.0032,0;-1.6021,2.3671,0;
Duplicates	CHEMBL5192679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192679_p0.sdf