CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06153_p7 (5676)

Formula C₁₉H₂₂NS

MW 296.45

InChIKey FIADGNVRKBPQEU-KIPQHOKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.5263

PSA 32.68

MR 96.4097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.438

PM7_Total_Energy_ev -2986.94234

PM7_Electronic_Energy_ev -24590.89043

PM7_Dipole_Debye 15.51559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.25

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 310.63

PM7_COSMO_Volue_cubic_ang 375.26

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 11.25

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 7.197061561071195

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

SMILES c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4ccsc4CC2

Canonical_SMILES C[N@@H+]1CC/C(=C2/c3ccsc3CCc3c2cccc3)/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/p+1/fC19H22NS/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates DB06153_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p7.sdf

Formula	C₁₉H₂₂NS
MW	296.45
InChIKey	FIADGNVRKBPQEU-KIPQHOKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.5263
PSA	32.68
MR	96.4097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.438
PM7_Total_Energy_ev	-2986.94234
PM7_Electronic_Energy_ev	-24590.89043
PM7_Dipole_Debye	15.51559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.25
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	310.63
PM7_COSMO_Volue_cubic_ang	375.26
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	11.25
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	7.197061561071195
OPENEYE_Name	1-methyl-4-(6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
SMILES	c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4ccsc4CC2
Canonical_SMILES	C[N@@H+]1CC/C(=C2/c3ccsc3CCc3c2cccc3)/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/p+1/fC19H22NS/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	DB06153_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06153_p7.sdf