CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112234 (13399)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey XAFIWTHVBLRJFM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.1266

PSA 80.79

MR 88.0197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.95277

PM7_Total_Energy_ev -3079.96462

PM7_Electronic_Energy_ev -22558.3598

PM7_Dipole_Debye 5.71529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 310.7

PM7_COSMO_Volue_cubic_ang 364

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 3.1393620900321544

OPENEYE_Name ~{N}-(3-quinolyl)-7-sulfanyl-heptanamide

SMILES c1ccc2c(c1)cc(cn2)NC(=O)CCCCCCS

Canonical_SMILES SCCCCCCC(=O)Nc1cnc2c(c1)cccc2

InChI 1/C16H20N2OS/c19-16(9-3-1-2-6-10-20)18-14-11-13-7-4-5-8-15(13)17-12-14/h4-5,7-8,11-12,20H,1-3,6,9-10H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H20N2OS/c19-16(9-3-1-2-6-10-20)18-14-11-13-7-4-5-8-15(13)17-12-14/h4-5,7-8,11-12,20H,1-3,6,9-10H2,(H,18,19)

AuxInfo 1/1/N:13,14,12,1,2,15,3,4,11,16,5,6,7,9,8,10,17,18,19,20/F:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;;s10;s11;s12;s13;s14;s15;d6s8;s9s10;d10;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;5.2125,-.017,0;6.0757,-.5219,0;6.9389,-1.0267,0;7.8021,-1.5316,0;8.6653,-2.0364,0;9.5286,-2.5413,0;10.3918,-3.0461,0;2.6125,1.5125,0;4.3437,-.5122,0;5.2181,.983,0;11.255,-3.551,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.3282,-.0903,0;5.8233,-.9535,0;7.1914,-.5951,0;6.6865,-1.4583,0;8.0546,-1.1,0;7.5497,-1.9632,0;8.9178,-1.6048,0;8.4129,-2.468,0;9.781,-2.1097,0;9.2761,-2.9729,0;10.6442,-2.6145,0;10.1393,-3.4777,0;4.3409,-1.0121,0;11.6894,-3.3034,0;

Duplicates CHEMBL112234

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112234.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	XAFIWTHVBLRJFM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.1266
PSA	80.79
MR	88.0197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.95277
PM7_Total_Energy_ev	-3079.96462
PM7_Electronic_Energy_ev	-22558.3598
PM7_Dipole_Debye	5.71529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	310.7
PM7_COSMO_Volue_cubic_ang	364
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	3.1393620900321544
OPENEYE_Name	~{N}-(3-quinolyl)-7-sulfanyl-heptanamide
SMILES	c1ccc2c(c1)cc(cn2)NC(=O)CCCCCCS
Canonical_SMILES	SCCCCCCC(=O)Nc1cnc2c(c1)cccc2
InChI	1/C16H20N2OS/c19-16(9-3-1-2-6-10-20)18-14-11-13-7-4-5-8-15(13)17-12-14/h4-5,7-8,11-12,20H,1-3,6,9-10H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H20N2OS/c19-16(9-3-1-2-6-10-20)18-14-11-13-7-4-5-8-15(13)17-12-14/h4-5,7-8,11-12,20H,1-3,6,9-10H2,(H,18,19)
AuxInfo	1/1/N:13,14,12,1,2,15,3,4,11,16,5,6,7,9,8,10,17,18,19,20/F:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;;s10;s11;s12;s13;s14;s15;d6s8;s9s10;d10;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;5.2125,-.017,0;6.0757,-.5219,0;6.9389,-1.0267,0;7.8021,-1.5316,0;8.6653,-2.0364,0;9.5286,-2.5413,0;10.3918,-3.0461,0;2.6125,1.5125,0;4.3437,-.5122,0;5.2181,.983,0;11.255,-3.551,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.3282,-.0903,0;5.8233,-.9535,0;7.1914,-.5951,0;6.6865,-1.4583,0;8.0546,-1.1,0;7.5497,-1.9632,0;8.9178,-1.6048,0;8.4129,-2.468,0;9.781,-2.1097,0;9.2761,-2.9729,0;10.6442,-2.6145,0;10.1393,-3.4777,0;4.3409,-1.0121,0;11.6894,-3.3034,0;
Duplicates	CHEMBL112234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112234.sdf