CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101789 (1922)

Formula C₁₈H₁₉ClN₂O₄S

MW 394.87

InChIKey XBJDUGZISLIDRA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.2162

PSA 95.09

MR 103.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.85503

PM7_Total_Energy_ev -4463.13857

PM7_Electronic_Energy_ev -34625.20036

PM7_Dipole_Debye 6.17372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 367.42

PM7_COSMO_Volue_cubic_ang 436.04

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.0312677647058823

OPENEYE_Name (2~{R},3~{R})-2-[[4-(4-chlorophenyl)phenyl]methyl]-1,1-dioxo-thiazinane-3-carbohydroxamic acid

SMILES c1cc(ccc1c2ccc(cc2)Cl)CN3C(CCCS3(=O)=O)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(cc1)c1ccc(cc1)Cl

InChI 1/C18H19ClN2O4S/c19-16-9-7-15(8-10-16)14-5-3-13(4-6-14)12-21-17(18(22)20-23)2-1-11-26(21,24)25/h3-10,17,23H,1-2,11-12H2,(H,20,22)/f/h20H

InChI_3D 1S/C18H19ClN2O4S/c19-16-9-7-15(8-10-16)14-5-3-13(4-6-14)12-21-17(18(22)20-23)2-1-11-26(21,24)25/h3-10,17,23H,1-2,11-12H2,(H,20,22)/t17-/m1/s1

AuxInfo 1/1/N:14,15,5,6,1,2,3,4,7,8,16,18,11,9,10,12,17,13,26,20,19,21,24,22,23,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s14;s13s15;s11;s17s18;s13;d13;;;s20;s16s19d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s24;/rC:4.9971,2.8707,0;4.134,4.3758,0;5.8647,5.3682,0;6.7277,3.8631,0;4.1251,2.3707,0;3.262,3.8758,0;6.7367,5.8682,0;7.5997,4.3631,0;4.9971,3.8707,0;5.8646,4.3682,0;3.2531,2.8707,0;7.6086,5.3682,0;1.4629,-1.1481,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;2.3856,2.3732,0;.8675,1.5027,0;2.4473,-1.3237,0;.8186,-1.9129,0;-.6443,2.7752,0;.6443,2.7752,0;2.7875,-2.264,0;0,2.0104,0;8.4761,5.8657,0;5.4297,2.62,0;4.1362,4.8758,0;5.432,5.6188,0;6.7255,3.3631,0;4.1251,1.8707,0;2.8305,4.1283,0;6.7367,6.3682,0;8.0313,4.1106,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;2.6343,1.9395,0;2.1369,2.807,0;2.7695,-.9413,0;3.2798,-2.3518,0;

Duplicates CHEMBL101789

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101789.sdf

Formula	C₁₈H₁₉ClN₂O₄S
MW	394.87
InChIKey	XBJDUGZISLIDRA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.2162
PSA	95.09
MR	103.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.85503
PM7_Total_Energy_ev	-4463.13857
PM7_Electronic_Energy_ev	-34625.20036
PM7_Dipole_Debye	6.17372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	367.42
PM7_COSMO_Volue_cubic_ang	436.04
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.0312677647058823
OPENEYE_Name	(2~{R},3~{R})-2-[[4-(4-chlorophenyl)phenyl]methyl]-1,1-dioxo-thiazinane-3-carbohydroxamic acid
SMILES	c1cc(ccc1c2ccc(cc2)Cl)CN3C(CCCS3(=O)=O)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(cc1)c1ccc(cc1)Cl
InChI	1/C18H19ClN2O4S/c19-16-9-7-15(8-10-16)14-5-3-13(4-6-14)12-21-17(18(22)20-23)2-1-11-26(21,24)25/h3-10,17,23H,1-2,11-12H2,(H,20,22)/f/h20H
InChI_3D	1S/C18H19ClN2O4S/c19-16-9-7-15(8-10-16)14-5-3-13(4-6-14)12-21-17(18(22)20-23)2-1-11-26(21,24)25/h3-10,17,23H,1-2,11-12H2,(H,20,22)/t17-/m1/s1
AuxInfo	1/1/N:14,15,5,6,1,2,3,4,7,8,16,18,11,9,10,12,17,13,26,20,19,21,24,22,23,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s14;s13s15;s11;s17s18;s13;d13;;;s20;s16s19d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s24;/rC:4.9971,2.8707,0;4.134,4.3758,0;5.8647,5.3682,0;6.7277,3.8631,0;4.1251,2.3707,0;3.262,3.8758,0;6.7367,5.8682,0;7.5997,4.3631,0;4.9971,3.8707,0;5.8646,4.3682,0;3.2531,2.8707,0;7.6086,5.3682,0;1.4629,-1.1481,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;2.3856,2.3732,0;.8675,1.5027,0;2.4473,-1.3237,0;.8186,-1.9129,0;-.6443,2.7752,0;.6443,2.7752,0;2.7875,-2.264,0;0,2.0104,0;8.4761,5.8657,0;5.4297,2.62,0;4.1362,4.8758,0;5.432,5.6188,0;6.7255,3.3631,0;4.1251,1.8707,0;2.8305,4.1283,0;6.7367,6.3682,0;8.0313,4.1106,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;2.6343,1.9395,0;2.1369,2.807,0;2.7695,-.9413,0;3.2798,-2.3518,0;
Duplicates	CHEMBL101789
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101789.sdf