CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07259_p7 (6666)

Formula C₁₁H₁₂NS

MW 190.28

InChIKey YKNLMMDEWQZCLJ-QKYUGDIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.157

PSA 55.88

MR 58.6861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.55158

PM7_Total_Energy_ev -1868.81632

PM7_Electronic_Energy_ev -10782.38179

PM7_Dipole_Debye 18.06001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.423

PM7_LUMO_Energy_ev -4.206

PM7_COSMO_Area_square_ang 225.56

PM7_COSMO_Volue_cubic_ang 234.96

PM7_Electron_Affinity_ev 4.206

PM7_Ionization_Energy_ev 11.423

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -7.8145

PM7_Electronigativity_ev 7.8145

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 8.461467403353193

OPENEYE_Name [4-(2-thienyl)phenyl]methylammonium

SMILES c1cc(sc1)c2ccc(cc2)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)c1cccs1

InChI 1/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2/p+1/fC11H12NS/h12H/q+1

InChI_3D 1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2/p+1

AuxInfo 1/1/N:1,6,4,5,2,3,7,11,9,8,10,12,13/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCCCCN+SHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s12;/rC:;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;5.1291,2.1857,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-.7821,1.1061,0;4.9753,2.6615,0;5.283,1.71,0;5.9268,2.9692,0;6.2345,2.0177,0;6.5564,2.6473,0;

Duplicates DB07259_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p7.sdf

Formula	C₁₁H₁₂NS
MW	190.28
InChIKey	YKNLMMDEWQZCLJ-QKYUGDIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.157
PSA	55.88
MR	58.6861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.55158
PM7_Total_Energy_ev	-1868.81632
PM7_Electronic_Energy_ev	-10782.38179
PM7_Dipole_Debye	18.06001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.423
PM7_LUMO_Energy_ev	-4.206
PM7_COSMO_Area_square_ang	225.56
PM7_COSMO_Volue_cubic_ang	234.96
PM7_Electron_Affinity_ev	4.206
PM7_Ionization_Energy_ev	11.423
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-7.8145
PM7_Electronigativity_ev	7.8145
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	8.461467403353193
OPENEYE_Name	[4-(2-thienyl)phenyl]methylammonium
SMILES	c1cc(sc1)c2ccc(cc2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)c1cccs1
InChI	1/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2/p+1/fC11H12NS/h12H/q+1
InChI_3D	1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2/p+1
AuxInfo	1/1/N:1,6,4,5,2,3,7,11,9,8,10,12,13/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCCCCN+SHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s12;/rC:;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;5.1291,2.1857,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-.7821,1.1061,0;4.9753,2.6615,0;5.283,1.71,0;5.9268,2.9692,0;6.2345,2.0177,0;6.5564,2.6473,0;
Duplicates	DB07259_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p7.sdf