CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195149 (2537834)

Formula C₁₃H₁₉NO₅S

MW 301.36

InChIKey FAOMADZGHMCYKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.6428

PSA 90.08

MR 74.1497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.20314

PM7_Total_Energy_ev -3692.52882

PM7_Electronic_Energy_ev -26477.89714

PM7_Dipole_Debye 7.1278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 295.64

PM7_COSMO_Volue_cubic_ang 354.33

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 2.656150822867042

OPENEYE_Name methyl (2~{R})-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-butanoate

SMILES c1cc(ccc1OC)S(=O)(=O)NC(C(=O)OC)C(C)C

Canonical_SMILES COC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)OC

InChI 1/C13H19NO5S/c1-9(2)12(13(15)19-4)14-20(16,17)11-7-5-10(18-3)6-8-11/h5-9,12,14H,1-4H3

InChI_3D 1S/C13H19NO5S/c1-9(2)12(13(15)19-4)14-20(16,17)11-7-5-10(18-3)6-8-11/h5-9,12,14H,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,13,5,6,12,7,14,15,16,17,18,19,20/E:(1,2)(5,6)(7,8)(16,17)/CRV:20.6/rA:39cCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;s8s9s12;s12;d7;;;s5s10;s7s11;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.366,3.6444,0;1.2321,5.8764,0;-.134,6.2425,0;.866,-1.5,0;2.866,2.7783,0;.866,4.5104,0;.366,5.3764,0;0,4.0104,0;.866,2.7783,0;-1,3.0104,0;1,3.0104,0;0,-1,0;2.366,3.6444,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,5.4434,0;1.6651,6.1264,0;.9821,6.3094,0;-.567,5.9925,0;.299,6.4925,0;-.384,6.6755,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;3.299,3.0283,0;2.433,2.5283,0;3.116,2.3453,0;1.299,4.7604,0;-.067,5.1264,0;-.433,4.2604,0;

Duplicates CHEMBL5195149

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195149.sdf

Formula	C₁₃H₁₉NO₅S
MW	301.36
InChIKey	FAOMADZGHMCYKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.6428
PSA	90.08
MR	74.1497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.20314
PM7_Total_Energy_ev	-3692.52882
PM7_Electronic_Energy_ev	-26477.89714
PM7_Dipole_Debye	7.1278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	295.64
PM7_COSMO_Volue_cubic_ang	354.33
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	2.656150822867042
OPENEYE_Name	methyl (2~{R})-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-butanoate
SMILES	c1cc(ccc1OC)S(=O)(=O)NC(C(=O)OC)C(C)C
Canonical_SMILES	COC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)OC
InChI	1/C13H19NO5S/c1-9(2)12(13(15)19-4)14-20(16,17)11-7-5-10(18-3)6-8-11/h5-9,12,14H,1-4H3
InChI_3D	1S/C13H19NO5S/c1-9(2)12(13(15)19-4)14-20(16,17)11-7-5-10(18-3)6-8-11/h5-9,12,14H,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,13,5,6,12,7,14,15,16,17,18,19,20/E:(1,2)(5,6)(7,8)(16,17)/CRV:20.6/rA:39cCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;s8s9s12;s12;d7;;;s5s10;s7s11;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.366,3.6444,0;1.2321,5.8764,0;-.134,6.2425,0;.866,-1.5,0;2.866,2.7783,0;.866,4.5104,0;.366,5.3764,0;0,4.0104,0;.866,2.7783,0;-1,3.0104,0;1,3.0104,0;0,-1,0;2.366,3.6444,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,5.4434,0;1.6651,6.1264,0;.9821,6.3094,0;-.567,5.9925,0;.299,6.4925,0;-.384,6.6755,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;3.299,3.0283,0;2.433,2.5283,0;3.116,2.3453,0;1.299,4.7604,0;-.067,5.1264,0;-.433,4.2604,0;
Duplicates	CHEMBL5195149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195149.sdf