CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01468_s0_p7 (1658)

Formula C₁₅H₂₀NS₂

MW 278.45

InChIKey MORSAEFGQPDBKM-RFVKEZIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 4.7

logP 3.1644

PSA 60.92

MR 84.9627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.97945

PM7_Total_Energy_ev -2644.9207

PM7_Electronic_Energy_ev -19555.77868

PM7_Dipole_Debye 11.00918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.643

PM7_LUMO_Energy_ev -3.845

PM7_COSMO_Area_square_ang 303.8

PM7_COSMO_Volue_cubic_ang 356.94

PM7_Electron_Affinity_ev 3.845

PM7_Ionization_Energy_ev 11.643

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -7.744

PM7_Electronigativity_ev 7.744

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 7.69037394203642

OPENEYE_Name (~{R})-ethyl-methyl-[(1~{S})-1-methyl-3,3-bis(2-thienyl)allyl]ammonium

SMILES c1cc(sc1)C(=CC(C)[NH+](C)CC)c2cccs2

Canonical_SMILES CC[N@H+]([C@H](C=C(c1cccs1)c1cccs1)C)C

InChI 1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3/p+1/fC15H20NS2/h16H/q+1

InChI_3D 1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,9,15,10,7,8,16,17,18/E:(5,6)(7,8)(9,10)(14,15)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s9s12;s13s14s15;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:;4.5293,-.5859,0;1.0015,0,0;3.6155,-.176,0;-.3065,.9518,0;5.1985,.1571,0;1.3133,.9518,0;3.7206,.8201,0;3.1877,2.4681,0;2.9784,1.4902,0;4.456,5.3649,0;1.7753,2.3961,0;2.3734,4.5507,0;3.7858,4.6227,0;2.4455,3.1383,0;3.1157,3.8805,0;.5008,1.5426,0;4.7037,1.0266,0;-.2944,-.4041,0;4.6325,-1.0751,0;1.2949,-.4049,0;3.1821,-.4253,0;-.7821,1.1061,0;5.6956,.1032,0;3.6634,2.6219,0;4.0849,5.7,0;4.8271,5.0298,0;4.7911,5.736,0;2.1464,2.061,0;1.4042,2.7312,0;1.4402,2.025,0;2.0384,4.1795,0;2.7085,4.9218,0;2.0023,4.8857,0;4.1569,4.2876,0;3.4147,4.9578,0;2.0744,3.4734,0;3.4868,3.5454,0;

Duplicates DB01468_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p7.sdf

Formula	C₁₅H₂₀NS₂
MW	278.45
InChIKey	MORSAEFGQPDBKM-RFVKEZIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	4.7
logP	3.1644
PSA	60.92
MR	84.9627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.97945
PM7_Total_Energy_ev	-2644.9207
PM7_Electronic_Energy_ev	-19555.77868
PM7_Dipole_Debye	11.00918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.643
PM7_LUMO_Energy_ev	-3.845
PM7_COSMO_Area_square_ang	303.8
PM7_COSMO_Volue_cubic_ang	356.94
PM7_Electron_Affinity_ev	3.845
PM7_Ionization_Energy_ev	11.643
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-7.744
PM7_Electronigativity_ev	7.744
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	7.69037394203642
OPENEYE_Name	(~{R})-ethyl-methyl-[(1~{S})-1-methyl-3,3-bis(2-thienyl)allyl]ammonium
SMILES	c1cc(sc1)C(=CC(C)[NH+](C)CC)c2cccs2
Canonical_SMILES	CC[N@H+]([C@H](C=C(c1cccs1)c1cccs1)C)C
InChI	1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3/p+1/fC15H20NS2/h16H/q+1
InChI_3D	1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,9,15,10,7,8,16,17,18/E:(5,6)(7,8)(9,10)(14,15)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s9s12;s13s14s15;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:;4.5293,-.5859,0;1.0015,0,0;3.6155,-.176,0;-.3065,.9518,0;5.1985,.1571,0;1.3133,.9518,0;3.7206,.8201,0;3.1877,2.4681,0;2.9784,1.4902,0;4.456,5.3649,0;1.7753,2.3961,0;2.3734,4.5507,0;3.7858,4.6227,0;2.4455,3.1383,0;3.1157,3.8805,0;.5008,1.5426,0;4.7037,1.0266,0;-.2944,-.4041,0;4.6325,-1.0751,0;1.2949,-.4049,0;3.1821,-.4253,0;-.7821,1.1061,0;5.6956,.1032,0;3.6634,2.6219,0;4.0849,5.7,0;4.8271,5.0298,0;4.7911,5.736,0;2.1464,2.061,0;1.4042,2.7312,0;1.4402,2.025,0;2.0384,4.1795,0;2.7085,4.9218,0;2.0023,4.8857,0;4.1569,4.2876,0;3.4147,4.9578,0;2.0744,3.4734,0;3.4868,3.5454,0;
Duplicates	DB01468_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p7.sdf