CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186286 (2528125)

Formula C₁₃H₁₈N₂O₄S

MW 298.36

InChIKey MMDQSJXQSGEXIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.7559

PSA 98.08

MR 79.8219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.28354

PM7_Total_Energy_ev -3569.96807

PM7_Electronic_Energy_ev -23368.29661

PM7_Dipole_Debye 8.41117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 312.87

PM7_COSMO_Volue_cubic_ang 335.97

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.5088401162790697

OPENEYE_Name 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCN2CCS(=O)(=O)CC2)N

Canonical_SMILES O=C(c1ccc(cc1)N)OCCN1CCS(=O)(=O)CC1

InChI 1/C13H18N2O4S/c14-12-3-1-11(2-4-12)13(16)19-8-5-15-6-9-20(17,18)10-7-15/h1-4H,5-10,14H2

InChI_3D 1S/C13H18N2O4S/c14-12-3-1-11(2-4-12)13(16)19-8-5-15-6-9-20(17,18)10-7-15/h1-4H,5-10,14H2

AuxInfo 1/0/N:1,2,3,4,12,8,9,13,10,11,5,6,7,15,14,16,17,18,19,20/E:(1,2)(3,4)(6,7)(9,10)(17,18)/CRV:20.6/rA:38nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8s9s12;s6;d7;;;s7s13;s10s11d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;/rC:.866,-5.495,0;2.601,-5.495,0;.866,-6.5002,0;2.601,-6.5002,0;1.7335,-4.9975,0;1.7335,-7.0079,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.7335,-8.0079,0;2.5996,-3.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.8675,-3.4975,0;.8675,1.5129,0;.4334,-5.2444,0;3.0337,-5.2444,0;.4323,-6.7489,0;3.0348,-6.7489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;1.3005,-8.2579,0;2.1665,-8.2579,0;

Duplicates CHEMBL5186286

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186286.sdf

Formula	C₁₃H₁₈N₂O₄S
MW	298.36
InChIKey	MMDQSJXQSGEXIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.7559
PSA	98.08
MR	79.8219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.28354
PM7_Total_Energy_ev	-3569.96807
PM7_Electronic_Energy_ev	-23368.29661
PM7_Dipole_Debye	8.41117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	312.87
PM7_COSMO_Volue_cubic_ang	335.97
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.5088401162790697
OPENEYE_Name	2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN2CCS(=O)(=O)CC2)N
Canonical_SMILES	O=C(c1ccc(cc1)N)OCCN1CCS(=O)(=O)CC1
InChI	1/C13H18N2O4S/c14-12-3-1-11(2-4-12)13(16)19-8-5-15-6-9-20(17,18)10-7-15/h1-4H,5-10,14H2
InChI_3D	1S/C13H18N2O4S/c14-12-3-1-11(2-4-12)13(16)19-8-5-15-6-9-20(17,18)10-7-15/h1-4H,5-10,14H2
AuxInfo	1/0/N:1,2,3,4,12,8,9,13,10,11,5,6,7,15,14,16,17,18,19,20/E:(1,2)(3,4)(6,7)(9,10)(17,18)/CRV:20.6/rA:38nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8s9s12;s6;d7;;;s7s13;s10s11d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;/rC:.866,-5.495,0;2.601,-5.495,0;.866,-6.5002,0;2.601,-6.5002,0;1.7335,-4.9975,0;1.7335,-7.0079,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.7335,-8.0079,0;2.5996,-3.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.8675,-3.4975,0;.8675,1.5129,0;.4334,-5.2444,0;3.0337,-5.2444,0;.4323,-6.7489,0;3.0348,-6.7489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;1.3005,-8.2579,0;2.1665,-8.2579,0;
Duplicates	CHEMBL5186286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186286.sdf