CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12641_p0 (10416)

Formula C₁₈H₂₁NS

MW 283.43

InChIKey CVASBKDYSQKLSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.942

PSA 37.33

MR 90.7697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.14305

PM7_Total_Energy_ev -2857.52148

PM7_Electronic_Energy_ev -21682.12574

PM7_Dipole_Debye 3.49207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 316.44

PM7_COSMO_Volue_cubic_ang 362.04

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.3497651421508037

OPENEYE_Name 4-[2-(p-tolylsulfanyl)phenyl]piperidine

SMILES c1ccc(c(c1)C2CCNCC2)Sc3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)Sc1ccccc1C1CCNCC1

InChI 1/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3

InChI_3D 1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,13,14,15,16,10,17,11,9,12,19,20/E:(6,7)(8,9)(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;s13;s14;s9s13s14;s10;s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;-.5025,-5.8239,0;-2.134,-5.2337,0;1.4282,-3.0497,0;-.1606,-4.8786,0;-1.7921,-4.2884,0;1.1236,-1.3417,0;-1.4875,-5.9966,0;-.8036,-4.1061,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.8276,-6.937,0;0,2.0104,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;-.1809,-6.2067,0;-2.6261,-5.3222,0;1.2596,-3.5204,0;.3319,-4.7922,0;-2.1154,-3.907,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.2978,-6.7669,0;-1.3574,-7.1071,0;-1.9977,-7.4072,0;0,2.5104,0;

Duplicates DB12641_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p0.sdf

Formula	C₁₈H₂₁NS
MW	283.43
InChIKey	CVASBKDYSQKLSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.942
PSA	37.33
MR	90.7697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.14305
PM7_Total_Energy_ev	-2857.52148
PM7_Electronic_Energy_ev	-21682.12574
PM7_Dipole_Debye	3.49207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	316.44
PM7_COSMO_Volue_cubic_ang	362.04
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.3497651421508037
OPENEYE_Name	4-[2-(p-tolylsulfanyl)phenyl]piperidine
SMILES	c1ccc(c(c1)C2CCNCC2)Sc3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)Sc1ccccc1C1CCNCC1
InChI	1/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
InChI_3D	1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,13,14,15,16,10,17,11,9,12,19,20/E:(6,7)(8,9)(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;s13;s14;s9s13s14;s10;s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;-.5025,-5.8239,0;-2.134,-5.2337,0;1.4282,-3.0497,0;-.1606,-4.8786,0;-1.7921,-4.2884,0;1.1236,-1.3417,0;-1.4875,-5.9966,0;-.8036,-4.1061,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.8276,-6.937,0;0,2.0104,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;-.1809,-6.2067,0;-2.6261,-5.3222,0;1.2596,-3.5204,0;.3319,-4.7922,0;-2.1154,-3.907,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.2978,-6.7669,0;-1.3574,-7.1071,0;-1.9977,-7.4072,0;0,2.5104,0;
Duplicates	DB12641_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p0.sdf