CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100754_s0 (796)

Formula C₁₇H₁₈N₂O₄S

MW 346.4

InChIKey CMALBPMZEURNBK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

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 2.13

logP 3.1727

PSA 95.09

MR 93.4642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.75423

PM7_Total_Energy_ev -4059.74045

PM7_Electronic_Energy_ev -30460.56637

PM7_Dipole_Debye 4.56443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 337.73

PM7_COSMO_Volue_cubic_ang 393.95

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.891349368729568

OPENEYE_Name (2~{R},3~{R})-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2-thiazolidine-3-carbohydroxamic acid

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(CCS3(=O)=O)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1CCS(=O)(=O)N1Cc1ccc(cc1)c1ccccc1

InChI 1/C17H18N2O4S/c20-17(18-21)16-10-11-24(22,23)19(16)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,21H,10-12H2,(H,18,20)/f/h18H

InChI_3D 1S/C17H18N2O4S/c20-17(18-21)16-10-11-24(22,23)19(16)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,21H,10-12H2,(H,18,20)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,14,15,17,12,10,11,16,13,19,18,20,23,21,22,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;s13s14;s12;s16s17;s13;d13;;;s19;s15s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s19;s23;/rC:7.9935,3.112,0;7.7871,2.1335,0;7.2532,3.7843,0;6.8306,1.8242,0;6.2968,3.475,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;6.0806,2.4934,0;5.1292,2.1857,0;3.2163,1.5672,0;.8172,-1.7403,0;;-.3065,.9518,0;1.0015,0,0;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;.5008,1.5426,0;8.4693,3.2658,0;8.1587,1.7989,0;7.3586,4.2731,0;6.7274,1.335,0;5.9267,3.8112,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.4904,-.1047,0;2.4186,.7837,0;2.1109,1.7352,0;2.0827,-2.1257,0;1.9247,-3.6174,0;

Duplicates CHEMBL100754_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100754_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100754_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100754_s0.sdf

Formula	C₁₇H₁₈N₂O₄S
MW	346.4
InChIKey	CMALBPMZEURNBK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
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	2.13
logP	3.1727
PSA	95.09
MR	93.4642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.75423
PM7_Total_Energy_ev	-4059.74045
PM7_Electronic_Energy_ev	-30460.56637
PM7_Dipole_Debye	4.56443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	337.73
PM7_COSMO_Volue_cubic_ang	393.95
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.891349368729568
OPENEYE_Name	(2~{R},3~{R})-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2-thiazolidine-3-carbohydroxamic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(CCS3(=O)=O)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1CCS(=O)(=O)N1Cc1ccc(cc1)c1ccccc1
InChI	1/C17H18N2O4S/c20-17(18-21)16-10-11-24(22,23)19(16)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,21H,10-12H2,(H,18,20)/f/h18H
InChI_3D	1S/C17H18N2O4S/c20-17(18-21)16-10-11-24(22,23)19(16)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,21H,10-12H2,(H,18,20)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,14,15,17,12,10,11,16,13,19,18,20,23,21,22,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;s13s14;s12;s16s17;s13;d13;;;s19;s15s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s19;s23;/rC:7.9935,3.112,0;7.7871,2.1335,0;7.2532,3.7843,0;6.8306,1.8242,0;6.2968,3.475,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;6.0806,2.4934,0;5.1292,2.1857,0;3.2163,1.5672,0;.8172,-1.7403,0;;-.3065,.9518,0;1.0015,0,0;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;.5008,1.5426,0;8.4693,3.2658,0;8.1587,1.7989,0;7.3586,4.2731,0;6.7274,1.335,0;5.9267,3.8112,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.4904,-.1047,0;2.4186,.7837,0;2.1109,1.7352,0;2.0827,-2.1257,0;1.9247,-3.6174,0;
Duplicates	CHEMBL100754_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100754_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100754_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100754_s0.sdf