CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191841 (2534181)

Formula C₁₅H₁₇N₃O₂S

MW 303.38

InChIKey WFXGNMFRPIXHCL-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.28098

PSA 90.66

MR 84.2627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.56358

PM7_Total_Energy_ev -3397.09903

PM7_Electronic_Energy_ev -23407.06034

PM7_Dipole_Debye 6.46896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 328.72

PM7_COSMO_Volue_cubic_ang 358.74

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.82075474664768

OPENEYE_Name benzyl ~{N}-[(3~{R},4~{S},6~{R},7~{a}~{S})-3-cyano-2,3,5,6,7,7~{a}-hexahydropyrrolo[2,1-b]thiazol-6-yl]carbamate

SMILES C(#N)C1CSC2N1CC(C2)NC(=O)OCc3ccccc3

Canonical_SMILES N#C[C@@H]1CS[C@@H]2N1C[C@@H](C2)NC(=O)OCc1ccccc1

InChI 1/C15H17N3O2S/c16-7-13-10-21-14-6-12(8-18(13)14)17-15(19)20-9-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H17N3O2S/c16-7-13-10-21-14-6-12(8-18(13)14)17-15(19)20-9-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2,(H,17,19)/t12-,13-,14+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,9,1,10,15,11,7,13,12,14,8,16,18,17,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s1s11;s9s10;s9;s7;t1;s10s12s14;s8s13;d8;s8s15;s11s14;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s18;/rC:3.9974,-1.7037,0;-6.8101,-.2609,0;-6.0658,.407,0;-6.6094,-1.2406,0;-5.1112,.0921,0;-5.6549,-1.5556,0;-4.9009,-.8908,0;-2.2554,-.8517,0;.5915,.8064,0;.5842,-.8118,0;3.0782,-.0149,0;2.4863,-.821,0;;1.5413,.493,0;-3.9513,-1.2042,0;4.8609,-2.208,0;1.5367,-.5071,0;-1.3058,-1.1651,0;-2.4589,.1273,0;-3.0016,-1.5175,0;2.4944,.797,0;-7.2849,-.1042,0;-6.1683,.8964,0;-6.983,-1.5729,0;-4.7391,.426,0;-5.5546,-2.0454,0;.1596,1.0584,0;.7969,1.2622,0;.7855,-1.2695,0;.1501,-1.0598,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-.37,.3362,0;1.5438,.993,0;-3.7946,-.7293,0;-4.1079,-1.679,0;-1.2041,-1.6546,0;

Duplicates CHEMBL5191841

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191841.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191841.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191841.sdf

Formula	C₁₅H₁₇N₃O₂S
MW	303.38
InChIKey	WFXGNMFRPIXHCL-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.28098
PSA	90.66
MR	84.2627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.56358
PM7_Total_Energy_ev	-3397.09903
PM7_Electronic_Energy_ev	-23407.06034
PM7_Dipole_Debye	6.46896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	328.72
PM7_COSMO_Volue_cubic_ang	358.74
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.82075474664768
OPENEYE_Name	benzyl ~{N}-[(3~{R},4~{S},6~{R},7~{a}~{S})-3-cyano-2,3,5,6,7,7~{a}-hexahydropyrrolo[2,1-b]thiazol-6-yl]carbamate
SMILES	C(#N)C1CSC2N1CC(C2)NC(=O)OCc3ccccc3
Canonical_SMILES	N#C[C@@H]1CS[C@@H]2N1C[C@@H](C2)NC(=O)OCc1ccccc1
InChI	1/C15H17N3O2S/c16-7-13-10-21-14-6-12(8-18(13)14)17-15(19)20-9-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H17N3O2S/c16-7-13-10-21-14-6-12(8-18(13)14)17-15(19)20-9-11-4-2-1-3-5-11/h1-5,12-14H,6,8-10H2,(H,17,19)/t12-,13-,14+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,9,1,10,15,11,7,13,12,14,8,16,18,17,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s1s11;s9s10;s9;s7;t1;s10s12s14;s8s13;d8;s8s15;s11s14;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s18;/rC:3.9974,-1.7037,0;-6.8101,-.2609,0;-6.0658,.407,0;-6.6094,-1.2406,0;-5.1112,.0921,0;-5.6549,-1.5556,0;-4.9009,-.8908,0;-2.2554,-.8517,0;.5915,.8064,0;.5842,-.8118,0;3.0782,-.0149,0;2.4863,-.821,0;;1.5413,.493,0;-3.9513,-1.2042,0;4.8609,-2.208,0;1.5367,-.5071,0;-1.3058,-1.1651,0;-2.4589,.1273,0;-3.0016,-1.5175,0;2.4944,.797,0;-7.2849,-.1042,0;-6.1683,.8964,0;-6.983,-1.5729,0;-4.7391,.426,0;-5.5546,-2.0454,0;.1596,1.0584,0;.7969,1.2622,0;.7855,-1.2695,0;.1501,-1.0598,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-.37,.3362,0;1.5438,.993,0;-3.7946,-.7293,0;-4.1079,-1.679,0;-1.2041,-1.6546,0;
Duplicates	CHEMBL5191841
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191841.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191841.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191841.sdf