CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104869 (5067)

Formula C₁₆H₂₂N₂O₃S

MW 322.42

InChIKey CFPSEPHQAVWCAR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.2351

PSA 83.94

MR 93.5532

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.33237

PM7_Total_Energy_ev -3698.17009

PM7_Electronic_Energy_ev -26096.63113

PM7_Dipole_Debye 2.38766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 359.04

PM7_COSMO_Volue_cubic_ang 386.35

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.6102328701485384

OPENEYE_Name butyl 4-(thiomorpholine-4-carbonylamino)benzoate

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCSCC2

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCSCC1

InChI 1/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20)/f/h17H

InChI_3D 1S/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20)

AuxInfo 1/1/N:13,14,15,1,2,3,4,9,10,16,11,12,5,6,7,8,18,17,19,20,21,22/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9;s10;;s13;s14;s15;s8s9s10;s6s8;d7;d8;s7s16;s11s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.866,-4.5104,0;2.601,-4.5104,0;.866,-3.5052,0;2.601,-3.5052,0;1.7335,-5.0079,0;1.7335,-2.9975,0;1.7335,-6.0079,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.5996,-10.5079,0;2.5996,-9.5079,0;2.5996,-8.5079,0;2.5996,-7.5079,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,-6.5079,0;.0015,-1.9975,0;2.5996,-6.5079,0;.8675,1.5129,0;.4334,-4.761,0;3.0337,-4.761,0;.4323,-3.2565,0;3.0348,-3.2565,0;-.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;2.0996,-10.5079,0;3.0996,-10.5079,0;2.5996,-11.0079,0;3.0996,-9.5079,0;2.0996,-9.5079,0;3.0996,-8.5079,0;2.0996,-8.5079,0;2.0996,-7.5079,0;3.0996,-7.5079,0;2.1665,-1.7475,0;

Duplicates CHEMBL104869

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104869.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104869.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104869.sdf

Formula	C₁₆H₂₂N₂O₃S
MW	322.42
InChIKey	CFPSEPHQAVWCAR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.2351
PSA	83.94
MR	93.5532
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.33237
PM7_Total_Energy_ev	-3698.17009
PM7_Electronic_Energy_ev	-26096.63113
PM7_Dipole_Debye	2.38766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	359.04
PM7_COSMO_Volue_cubic_ang	386.35
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.6102328701485384
OPENEYE_Name	butyl 4-(thiomorpholine-4-carbonylamino)benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCSCC2
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCSCC1
InChI	1/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20)
AuxInfo	1/1/N:13,14,15,1,2,3,4,9,10,16,11,12,5,6,7,8,18,17,19,20,21,22/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9;s10;;s13;s14;s15;s8s9s10;s6s8;d7;d8;s7s16;s11s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.866,-4.5104,0;2.601,-4.5104,0;.866,-3.5052,0;2.601,-3.5052,0;1.7335,-5.0079,0;1.7335,-2.9975,0;1.7335,-6.0079,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.5996,-10.5079,0;2.5996,-9.5079,0;2.5996,-8.5079,0;2.5996,-7.5079,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,-6.5079,0;.0015,-1.9975,0;2.5996,-6.5079,0;.8675,1.5129,0;.4334,-4.761,0;3.0337,-4.761,0;.4323,-3.2565,0;3.0348,-3.2565,0;-.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;2.0996,-10.5079,0;3.0996,-10.5079,0;2.5996,-11.0079,0;3.0996,-9.5079,0;2.0996,-9.5079,0;3.0996,-8.5079,0;2.0996,-8.5079,0;2.0996,-7.5079,0;3.0996,-7.5079,0;2.1665,-1.7475,0;
Duplicates	CHEMBL104869
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104869.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104869.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104869.sdf