CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100570_s0 (590)

Formula C₁₈H₂₀N₂O₅S

MW 376.43

InChIKey RNCWXNOSFWYLTA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

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 1.98

logP 3.1813

PSA 104.32

MR 99.9562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.81174

PM7_Total_Energy_ev -4504.66848

PM7_Electronic_Energy_ev -34448.79157

PM7_Dipole_Debye 5.32601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 364.97

PM7_COSMO_Volue_cubic_ang 422.64

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.6804894789579157

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

SMILES c1cc(ccc1c2ccc(cc2)OC)CN3C(CCS3(=O)=O)C(=O)NO

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

InChI 1/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)/t17-/m0/s1

AuxInfo 1/1/N:17,5,6,1,2,3,4,7,8,14,15,18,11,9,10,12,16,13,20,19,21,24,22,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s13s14;;s11;s16s18;s13;d13;;;s20;s12s17;s15s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s24;/rC:4.9227,1.2072,0;4.3889,2.8581,0;6.8209,1.8211,0;6.2871,3.4719,0;3.9663,.898,0;3.4324,2.5488,0;7.7774,2.1304,0;7.2435,3.7812,0;5.1292,2.1857,0;6.0806,2.4934,0;3.2163,1.5672,0;7.9935,3.112,0;.8172,-1.7403,0;;-.3065,.9518,0;1.0015,0,0;9.6872,2.7495,0;2.2648,1.2595,0;1.3133,.9518,0;1.6257,-2.3287,0;-.0967,-2.1463,0;-.1699,2.2843,0;1.1693,2.2863,0;1.5204,-3.3231,0;8.945,3.4197,0;.5008,1.5426,0;5.2943,.8727,0;4.4942,3.3469,0;6.7156,1.3323,0;5.9155,3.8065,0;3.8631,.4087,0;3.0623,2.885,0;8.1475,1.7942,0;7.3467,4.2704,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.4904,-.1047,0;9.3521,2.3784,0;10.0223,3.1206,0;10.0583,2.4144,0;2.4186,.7837,0;2.1109,1.7352,0;2.0827,-2.1257,0;1.9247,-3.6174,0;

Duplicates CHEMBL100570_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100570_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100570_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100570_s0.sdf

Formula	C₁₈H₂₀N₂O₅S
MW	376.43
InChIKey	RNCWXNOSFWYLTA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
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	1.98
logP	3.1813
PSA	104.32
MR	99.9562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.81174
PM7_Total_Energy_ev	-4504.66848
PM7_Electronic_Energy_ev	-34448.79157
PM7_Dipole_Debye	5.32601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	364.97
PM7_COSMO_Volue_cubic_ang	422.64
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.6804894789579157
OPENEYE_Name	(2~{S},3~{S})-2-[[4-(4-methoxyphenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carbohydroxamic acid
SMILES	c1cc(ccc1c2ccc(cc2)OC)CN3C(CCS3(=O)=O)C(=O)NO
Canonical_SMILES	ONC(=O)[C@@H]1CCS(=O)(=O)N1Cc1ccc(cc1)c1ccc(cc1)OC
InChI	1/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)/t17-/m0/s1
AuxInfo	1/1/N:17,5,6,1,2,3,4,7,8,14,15,18,11,9,10,12,16,13,20,19,21,24,22,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s13s14;;s11;s16s18;s13;d13;;;s20;s12s17;s15s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s24;/rC:4.9227,1.2072,0;4.3889,2.8581,0;6.8209,1.8211,0;6.2871,3.4719,0;3.9663,.898,0;3.4324,2.5488,0;7.7774,2.1304,0;7.2435,3.7812,0;5.1292,2.1857,0;6.0806,2.4934,0;3.2163,1.5672,0;7.9935,3.112,0;.8172,-1.7403,0;;-.3065,.9518,0;1.0015,0,0;9.6872,2.7495,0;2.2648,1.2595,0;1.3133,.9518,0;1.6257,-2.3287,0;-.0967,-2.1463,0;-.1699,2.2843,0;1.1693,2.2863,0;1.5204,-3.3231,0;8.945,3.4197,0;.5008,1.5426,0;5.2943,.8727,0;4.4942,3.3469,0;6.7156,1.3323,0;5.9155,3.8065,0;3.8631,.4087,0;3.0623,2.885,0;8.1475,1.7942,0;7.3467,4.2704,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.4904,-.1047,0;9.3521,2.3784,0;10.0223,3.1206,0;10.0583,2.4144,0;2.4186,.7837,0;2.1109,1.7352,0;2.0827,-2.1257,0;1.9247,-3.6174,0;
Duplicates	CHEMBL100570_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100570_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100570_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100570_s0.sdf