CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196161 (2538915)

Formula C₁₆H₁₅NS

MW 253.36

InChIKey MZZHKTLOUJSRCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.7197

PSA 31.48

MR 83.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.78666

PM7_Total_Energy_ev -2530.3487

PM7_Electronic_Energy_ev -17442.99452

PM7_Dipole_Debye 4.37702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.512

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 276.84

PM7_COSMO_Volue_cubic_ang 302.65

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 7.512

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -3.9745

PM7_Electronigativity_ev 3.9745

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 2.2327420848056536

OPENEYE_Name 1-dibenzothiophen-2-ylpyrrolidine

SMILES c1ccc2c(c1)c3cc(ccc3s2)N4CCCC4

Canonical_SMILES C1CCN(C1)c1ccc2c(c1)c1ccccc1s2

InChI 1/C16H15NS/c1-2-6-15-13(5-1)14-11-12(7-8-16(14)18-15)17-9-3-4-10-17/h1-2,5-8,11H,3-4,9-10H2

InChI_3D 1S/C16H15NS/c1-2-6-15-13(5-1)14-11-12(7-8-16(14)18-15)17-9-3-4-10-17/h1-2,5-8,11H,3-4,9-10H2

AuxInfo 1/0/N:1,2,13,14,3,5,4,6,15,16,7,10,8,9,11,12,17,18/E:(3,4)(9,10)/rA:33nCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;s13;s13;s14;s10s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-2.7211,5.4168,0;-2.3173,6.3388,0;-2.125,4.6033,0;1.3747,3.0514,0;-1.3174,6.4471,0;1.3738,4.0661,0;-.3771,3.0483,0;-1.128,4.719,0;-.38,4.0553,0;.4993,2.5426,0;-.7242,5.641,0;.4954,4.5643,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.2752,5.55,0;-3.2181,5.3621,0;-2.613,6.7419,0;-2.3249,4.145,0;1.8082,2.8022,0;-1.1161,6.9048,0;1.8057,4.3179,0;-.8097,2.7977,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates CHEMBL5196161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196161.sdf

Formula	C₁₆H₁₅NS
MW	253.36
InChIKey	MZZHKTLOUJSRCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.7197
PSA	31.48
MR	83.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.78666
PM7_Total_Energy_ev	-2530.3487
PM7_Electronic_Energy_ev	-17442.99452
PM7_Dipole_Debye	4.37702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.512
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	276.84
PM7_COSMO_Volue_cubic_ang	302.65
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	7.512
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-3.9745
PM7_Electronigativity_ev	3.9745
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	2.2327420848056536
OPENEYE_Name	1-dibenzothiophen-2-ylpyrrolidine
SMILES	c1ccc2c(c1)c3cc(ccc3s2)N4CCCC4
Canonical_SMILES	C1CCN(C1)c1ccc2c(c1)c1ccccc1s2
InChI	1/C16H15NS/c1-2-6-15-13(5-1)14-11-12(7-8-16(14)18-15)17-9-3-4-10-17/h1-2,5-8,11H,3-4,9-10H2
InChI_3D	1S/C16H15NS/c1-2-6-15-13(5-1)14-11-12(7-8-16(14)18-15)17-9-3-4-10-17/h1-2,5-8,11H,3-4,9-10H2
AuxInfo	1/0/N:1,2,13,14,3,5,4,6,15,16,7,10,8,9,11,12,17,18/E:(3,4)(9,10)/rA:33nCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;s13;s13;s14;s10s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-2.7211,5.4168,0;-2.3173,6.3388,0;-2.125,4.6033,0;1.3747,3.0514,0;-1.3174,6.4471,0;1.3738,4.0661,0;-.3771,3.0483,0;-1.128,4.719,0;-.38,4.0553,0;.4993,2.5426,0;-.7242,5.641,0;.4954,4.5643,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.2752,5.55,0;-3.2181,5.3621,0;-2.613,6.7419,0;-2.3249,4.145,0;1.8082,2.8022,0;-1.1161,6.9048,0;1.8057,4.3179,0;-.8097,2.7977,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	CHEMBL5196161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196161.sdf