CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13850_s0 (11656)

Formula C₁₇H₂₂NOS₂

MW 320.49

InChIKey PDYOTUCJOLELJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.0654

PSA 65.71

MR 97.262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.73324

PM7_Total_Energy_ev -3212.39934

PM7_Electronic_Energy_ev -25933.50134

PM7_Dipole_Debye 9.51876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.648

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 320.07

PM7_COSMO_Volue_cubic_ang 399.57

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.648

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.7765

PM7_Electronigativity_ev 7.7765

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 7.81014493736278

OPENEYE_Name (5~{S})-3-[bis(2-thienyl)methylene]-5-methoxy-1,1-dimethyl-piperidin-1-ium

SMILES c1cc(sc1)C(=C2CC(C[N+](C2)(C)C)OC)c3cccs3

Canonical_SMILES CO[C@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C1)(C)C

InChI 1/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1

InChI_3D 1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1/t14-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,11,12,13,9,14,7,8,10,18,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:18+1/rA:43cCCCCCCCCCCCCCCCCCN+OSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;s9;s9;;s11s13;;;;s12s13s15s16;s14s17;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.2276,-2.5455,0;-4.1866,.8296,0;-.9208,-1.5921,0;-3.5143,.0872,0;-2.2275,-2.5457,0;-3.6868,1.6956,0;-1.7313,-1.0038,0;-2.5995,.495,0;-.8675,.4975,0;-1.7328,-.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.8375,.8429,0;0,2.0104,0;1.8525,.6702,0;-2.5426,-1.5962,0;-2.707,1.4938,0;-.933,-2.9495,0;-4.6838,.7765,0;-.4455,-1.4368,0;-3.6175,-.402,0;-2.5201,-2.9512,0;-3.8917,2.1517,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;

Duplicates DB13850_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13850_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13850_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13850_s0.sdf

Formula	C₁₇H₂₂NOS₂
MW	320.49
InChIKey	PDYOTUCJOLELJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.0654
PSA	65.71
MR	97.262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.73324
PM7_Total_Energy_ev	-3212.39934
PM7_Electronic_Energy_ev	-25933.50134
PM7_Dipole_Debye	9.51876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.648
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	320.07
PM7_COSMO_Volue_cubic_ang	399.57
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.648
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.7765
PM7_Electronigativity_ev	7.7765
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	7.81014493736278
OPENEYE_Name	(5~{S})-3-[bis(2-thienyl)methylene]-5-methoxy-1,1-dimethyl-piperidin-1-ium
SMILES	c1cc(sc1)C(=C2CC(C[N+](C2)(C)C)OC)c3cccs3
Canonical_SMILES	CO[C@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C1)(C)C
InChI	1/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1
InChI_3D	1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1/t14-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,11,12,13,9,14,7,8,10,18,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:18+1/rA:43cCCCCCCCCCCCCCCCCCN+OSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;s9;s9;;s11s13;;;;s12s13s15s16;s14s17;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.2276,-2.5455,0;-4.1866,.8296,0;-.9208,-1.5921,0;-3.5143,.0872,0;-2.2275,-2.5457,0;-3.6868,1.6956,0;-1.7313,-1.0038,0;-2.5995,.495,0;-.8675,.4975,0;-1.7328,-.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.8375,.8429,0;0,2.0104,0;1.8525,.6702,0;-2.5426,-1.5962,0;-2.707,1.4938,0;-.933,-2.9495,0;-4.6838,.7765,0;-.4455,-1.4368,0;-3.6175,-.402,0;-2.5201,-2.9512,0;-3.8917,2.1517,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;
Duplicates	DB13850_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13850_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13850_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13850_s0.sdf