CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103418 (3530)

Formula C₁₉H₂₂N₂O₅S

MW 390.45

InChIKey QVCXUWWKONKLBL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.5714

PSA 104.32

MR 104.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.64747

PM7_Total_Energy_ev -4654.51866

PM7_Electronic_Energy_ev -36814.76068

PM7_Dipole_Debye 7.46289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 377.47

PM7_COSMO_Volue_cubic_ang 445.19

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.6233334510357817

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

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

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

InChI 1/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1

AuxInfo 1/1/N:18,14,15,5,6,1,2,3,4,7,8,16,19,11,9,10,12,17,13,21,20,22,25,23,24,26,27/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s14;s13s15;;s11;s17s19;s13;d13;;;s21;s12s18;s16s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s25;/rC:4.9971,2.8707,0;4.134,4.3758,0;6.7277,3.8631,0;5.8647,5.3682,0;4.1251,2.3707,0;3.262,3.8758,0;7.5997,4.3631,0;6.7367,5.8682,0;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;9.3407,5.3631,0;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;8.4761,5.8657,0;0,2.0104,0;5.4297,2.62,0;4.1362,4.8758,0;6.7255,3.3631,0;5.432,5.6189,0;4.1251,1.8707,0;2.8305,4.1283,0;8.0313,4.1106,0;6.7367,6.3682,0;-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;9.0894,4.9308,0;9.592,5.7954,0;9.773,5.1118,0;2.6343,1.9395,0;2.1369,2.807,0;2.7695,-.9413,0;3.2798,-2.3518,0;

Duplicates CHEMBL103418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103418.sdf

Formula	C₁₉H₂₂N₂O₅S
MW	390.45
InChIKey	QVCXUWWKONKLBL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.5714
PSA	104.32
MR	104.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.64747
PM7_Total_Energy_ev	-4654.51866
PM7_Electronic_Energy_ev	-36814.76068
PM7_Dipole_Debye	7.46289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	377.47
PM7_COSMO_Volue_cubic_ang	445.19
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.6233334510357817
OPENEYE_Name	(2~{R},3~{R})-2-[[4-(4-methoxyphenyl)phenyl]methyl]-1,1-dioxo-thiazinane-3-carbohydroxamic acid
SMILES	c1cc(ccc1c2ccc(cc2)OC)CN3C(CCCS3(=O)=O)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(cc1)c1ccc(cc1)OC
InChI	1/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1
AuxInfo	1/1/N:18,14,15,5,6,1,2,3,4,7,8,16,19,11,9,10,12,17,13,21,20,22,25,23,24,26,27/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s14;s13s15;;s11;s17s19;s13;d13;;;s21;s12s18;s16s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s25;/rC:4.9971,2.8707,0;4.134,4.3758,0;6.7277,3.8631,0;5.8647,5.3682,0;4.1251,2.3707,0;3.262,3.8758,0;7.5997,4.3631,0;6.7367,5.8682,0;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;9.3407,5.3631,0;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;8.4761,5.8657,0;0,2.0104,0;5.4297,2.62,0;4.1362,4.8758,0;6.7255,3.3631,0;5.432,5.6189,0;4.1251,1.8707,0;2.8305,4.1283,0;8.0313,4.1106,0;6.7367,6.3682,0;-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;9.0894,4.9308,0;9.592,5.7954,0;9.773,5.1118,0;2.6343,1.9395,0;2.1369,2.807,0;2.7695,-.9413,0;3.2798,-2.3518,0;
Duplicates	CHEMBL103418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103418.sdf