CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01444_s0_p7 (1623)

Formula C₁₄H₁₈NS₂

MW 264.42

InChIKey CANBGVXYBPOLRR-OVLDLDCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

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 4.3

logP 2.7743

PSA 60.92

MR 80.1557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.19686

PM7_Total_Energy_ev -2494.83718

PM7_Electronic_Energy_ev -17789.56186

PM7_Dipole_Debye 11.65041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.682

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 286.77

PM7_COSMO_Volue_cubic_ang 336.45

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 11.682

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -7.8115

PM7_Electronigativity_ev 7.8115

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 7.882642068208241

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

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

Canonical_SMILES C[NH+]([C@H](C=C(c1cccs1)c1cccs1)C)C

InChI 1/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/p+1/fC14H18NS2/h15H/q+1

InChI_3D 1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,9,14,10,7,8,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)/F:m/E:m/rA:35cCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s9s11;s12s13s14;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/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;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;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;3.4147,4.9578,0;4.1209,4.9938,0;4.1569,4.2876,0;2.0744,3.4734,0;3.4868,3.5454,0;

Duplicates DB01444_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p7.sdf

Formula	C₁₄H₁₈NS₂
MW	264.42
InChIKey	CANBGVXYBPOLRR-OVLDLDCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
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	4.3
logP	2.7743
PSA	60.92
MR	80.1557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.19686
PM7_Total_Energy_ev	-2494.83718
PM7_Electronic_Energy_ev	-17789.56186
PM7_Dipole_Debye	11.65041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.682
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	286.77
PM7_COSMO_Volue_cubic_ang	336.45
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	11.682
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-7.8115
PM7_Electronigativity_ev	7.8115
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	7.882642068208241
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-3,3-bis(2-thienyl)allyl]ammonium
SMILES	c1cc(sc1)C(=CC(C)[NH+](C)C)c2cccs2
Canonical_SMILES	C[NH+]([C@H](C=C(c1cccs1)c1cccs1)C)C
InChI	1/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/p+1/fC14H18NS2/h15H/q+1
InChI_3D	1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,9,14,10,7,8,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)/F:m/E:m/rA:35cCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s9s11;s12s13s14;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/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;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;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;3.4147,4.9578,0;4.1209,4.9938,0;4.1569,4.2876,0;2.0744,3.4734,0;3.4868,3.5454,0;
Duplicates	DB01444_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p7.sdf