CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13474_p7 (11227)

Formula C₁₅H₁₈NS₂

MW 276.43

InChIKey JWIXXNLOKOAAQT-KZHSXLCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

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 3.71

logP 4.4892

PSA 60.92

MR 86.4687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.95708

PM7_Total_Energy_ev -2617.84765

PM7_Electronic_Energy_ev -19296.37673

PM7_Dipole_Debye 12.87617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 289.35

PM7_COSMO_Volue_cubic_ang 342.78

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -7.641

PM7_Electronigativity_ev 7.641

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 7.594287330905307

OPENEYE_Name (1~{S})-3-[bis(2-thienyl)methylene]-1-methyl-piperidin-1-ium

SMILES c1cc(sc1)C(=C2CCC[NH+](C2)C)c3cccs3

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

InChI 1/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3/p+1/fC15H18NS2/h16H/q+1

InChI_3D 1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3/p+1

AuxInfo 1/1/N:15,13,1,2,11,3,4,14,5,6,12,9,7,8,10,16,17,18/E:(3,4)(6,7)(9,10)(13,14)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;s9;s9;s11;s13;;s12s14s15;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;/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,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-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;1.36,.5838,0;1.0376,.0273,0;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 DB13474_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13474_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13474_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13474_p7.sdf

Formula	C₁₅H₁₈NS₂
MW	276.43
InChIKey	JWIXXNLOKOAAQT-KZHSXLCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
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	3.71
logP	4.4892
PSA	60.92
MR	86.4687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.95708
PM7_Total_Energy_ev	-2617.84765
PM7_Electronic_Energy_ev	-19296.37673
PM7_Dipole_Debye	12.87617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	289.35
PM7_COSMO_Volue_cubic_ang	342.78
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-7.641
PM7_Electronigativity_ev	7.641
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	7.594287330905307
OPENEYE_Name	(1~{S})-3-[bis(2-thienyl)methylene]-1-methyl-piperidin-1-ium
SMILES	c1cc(sc1)C(=C2CCC[NH+](C2)C)c3cccs3
Canonical_SMILES	C[N@H+]1CCCC(=C(c2cccs2)c2cccs2)C1
InChI	1/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3/p+1/fC15H18NS2/h16H/q+1
InChI_3D	1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3/p+1
AuxInfo	1/1/N:15,13,1,2,11,3,4,14,5,6,12,9,7,8,10,16,17,18/E:(3,4)(6,7)(9,10)(13,14)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;s9;s9;s11;s13;;s12s14s15;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;/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,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-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;1.36,.5838,0;1.0376,.0273,0;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	DB13474_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13474_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13474_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13474_p7.sdf