CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06153_p0 (5675)

Formula C₁₉H₂₁NS

MW 295.44

InChIKey FIADGNVRKBPQEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.3121

PSA 31.48

MR 95.447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.13774

PM7_Total_Energy_ev -2979.53649

PM7_Electronic_Energy_ev -24168.64733

PM7_Dipole_Debye 2.10539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 309.2

PM7_COSMO_Volue_cubic_ang 370.77

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.2923081367356763

OPENEYE_Name 1-methyl-4-(6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine

SMILES c1ccc2c(c1)C(=C3CCN(CC3)C)c4ccsc4CC2

Canonical_SMILES CN1CCC(=C2c3ccsc3CCc3c2cccc3)CC1

InChI 1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

InChI_3D 1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

AuxInfo 1/0/N:19,2,1,4,3,13,14,15,16,5,17,18,6,9,12,7,8,10,11,20,21/E:(8,9)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;d11;s9;s10s13;s12;s12;s15;s16;;s17s18s19;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-1.7594,-1.671,0;-2.5125,-2.3289,0;.901,-2.1839,0;-.901,-2.1839,0;1.1235,-3.1588,0;-1.1235,-3.1588,0;0,-1.75,0;;.5,-3.9406,0;-.5,-3.9406,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.1195,-3.2484,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-1.8042,-1.173,0;-3,-2.2177,0;.9505,-4.1576,0;.3887,-4.4281,0;-.3887,-4.4281,0;-.9505,-4.1576,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB06153_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p0.sdf

Formula	C₁₉H₂₁NS
MW	295.44
InChIKey	FIADGNVRKBPQEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.3121
PSA	31.48
MR	95.447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.13774
PM7_Total_Energy_ev	-2979.53649
PM7_Electronic_Energy_ev	-24168.64733
PM7_Dipole_Debye	2.10539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	309.2
PM7_COSMO_Volue_cubic_ang	370.77
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.2923081367356763
OPENEYE_Name	1-methyl-4-(6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
SMILES	c1ccc2c(c1)C(=C3CCN(CC3)C)c4ccsc4CC2
Canonical_SMILES	CN1CCC(=C2c3ccsc3CCc3c2cccc3)CC1
InChI	1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
InChI_3D	1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
AuxInfo	1/0/N:19,2,1,4,3,13,14,15,16,5,17,18,6,9,12,7,8,10,11,20,21/E:(8,9)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;d11;s9;s10s13;s12;s12;s15;s16;;s17s18s19;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-1.7594,-1.671,0;-2.5125,-2.3289,0;.901,-2.1839,0;-.901,-2.1839,0;1.1235,-3.1588,0;-1.1235,-3.1588,0;0,-1.75,0;;.5,-3.9406,0;-.5,-3.9406,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.1195,-3.2484,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-1.8042,-1.173,0;-3,-2.2177,0;.9505,-4.1576,0;.3887,-4.4281,0;-.3887,-4.4281,0;-.9505,-4.1576,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB06153_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p0.sdf