CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07196_p7 (6589)

Formula C₁₂H₁₄NS

MW 204.31

InChIKey MRKJJEJYTBOUTH-BKXBKSKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.1083

PSA 44.85

MR 63.5874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.06299

PM7_Total_Energy_ev -2018.77469

PM7_Electronic_Energy_ev -12810.32044

PM7_Dipole_Debye 9.36345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.269

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 235.12

PM7_COSMO_Volue_cubic_ang 260.61

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 12.269

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -8.179

PM7_Electronigativity_ev 8.179

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 8.178000122249388

OPENEYE_Name methyl-[[2-(2-thienyl)phenyl]methyl]ammonium

SMILES c1ccc(c(c1)c2cccs2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccccc1c1cccs1

InChI 1/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3/p+1/fC12H14NS/h13H/q+1

InChI_3D 1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3/p+1

AuxInfo 1/1/N:11,2,1,3,5,4,6,7,12,9,8,10,13,14/F:m/rA:28nCCCCCCCCCCCCN+SHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6s8;;s9;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;/rC:3.4238,2.5508,0;4.1699,1.8849,0;;2.4723,2.243,0;3.9624,.9014,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;3.0088,.5837,0;1.3133,.9518,0;2.3896,-2.3517,0;2.8024,-.3948,0;2.596,-1.3733,0;.5008,1.5426,0;3.527,3.04,0;4.645,2.0409,0;-.2944,-.4041,0;2.1007,2.5776,0;4.3355,.5685,0;1.2949,-.4049,0;-.7821,1.1061,0;2.8789,-2.4549,0;1.9004,-2.2485,0;2.2864,-2.841,0;3.2917,-.498,0;2.3132,-.2916,0;2.1068,-1.2701,0;3.0853,-1.4765,0;

Duplicates DB07196_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p7.sdf

Formula	C₁₂H₁₄NS
MW	204.31
InChIKey	MRKJJEJYTBOUTH-BKXBKSKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.1083
PSA	44.85
MR	63.5874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.06299
PM7_Total_Energy_ev	-2018.77469
PM7_Electronic_Energy_ev	-12810.32044
PM7_Dipole_Debye	9.36345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.269
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	235.12
PM7_COSMO_Volue_cubic_ang	260.61
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	12.269
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-8.179
PM7_Electronigativity_ev	8.179
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	8.178000122249388
OPENEYE_Name	methyl-[[2-(2-thienyl)phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)c2cccs2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccccc1c1cccs1
InChI	1/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3/p+1/fC12H14NS/h13H/q+1
InChI_3D	1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3/p+1
AuxInfo	1/1/N:11,2,1,3,5,4,6,7,12,9,8,10,13,14/F:m/rA:28nCCCCCCCCCCCCN+SHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6s8;;s9;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;/rC:3.4238,2.5508,0;4.1699,1.8849,0;;2.4723,2.243,0;3.9624,.9014,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;3.0088,.5837,0;1.3133,.9518,0;2.3896,-2.3517,0;2.8024,-.3948,0;2.596,-1.3733,0;.5008,1.5426,0;3.527,3.04,0;4.645,2.0409,0;-.2944,-.4041,0;2.1007,2.5776,0;4.3355,.5685,0;1.2949,-.4049,0;-.7821,1.1061,0;2.8789,-2.4549,0;1.9004,-2.2485,0;2.2864,-2.841,0;3.2917,-.498,0;2.3132,-.2916,0;2.1068,-1.2701,0;3.0853,-1.4765,0;
Duplicates	DB07196_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p7.sdf