CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07196_p0 (6588)

Formula C₁₂H₁₃NS

MW 203.3

InChIKey MRKJJEJYTBOUTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.5254

PSA 40.27

MR 62.3297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.24673

PM7_Total_Energy_ev -2011.52884

PM7_Electronic_Energy_ev -12433.64073

PM7_Dipole_Debye 2.00666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 235.3

PM7_COSMO_Volue_cubic_ang 258.61

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.4906009407502627

OPENEYE_Name ~{N}-methyl-1-[2-(2-thienyl)phenyl]methanamine

SMILES c1ccc(c(c1)c2cccs2)CNC

Canonical_SMILES CNCc1ccccc1c1cccs1

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

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

AuxInfo 1/0/N:11,2,1,3,5,4,6,7,12,9,8,10,13,14/rA:27nCCCCCCCCCCCCNSHHHHHHHHHHHHH/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;/rC:3.9604,.8913,0;4.1754,1.8679,0;;3.0089,.5836,0;3.4313,2.5438,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.4722,2.243,0;1.3133,.9518,0;.0394,3.2828,0;1.732,2.9153,0;.9918,3.5877,0;.5008,1.5426,0;4.3305,.5551,0;4.6518,2.0197,0;-.2944,-.4041,0;2.9035,.0949,0;3.5389,3.0321,0;1.2949,-.4049,0;-.7821,1.1061,0;.1918,2.8066,0;-.113,3.759,0;-.4368,3.1304,0;2.0682,3.2855,0;1.3958,2.5452,0;1.0979,4.0763,0;

Duplicates DB07196_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p0.sdf

Formula	C₁₂H₁₃NS
MW	203.3
InChIKey	MRKJJEJYTBOUTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.5254
PSA	40.27
MR	62.3297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.24673
PM7_Total_Energy_ev	-2011.52884
PM7_Electronic_Energy_ev	-12433.64073
PM7_Dipole_Debye	2.00666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	235.3
PM7_COSMO_Volue_cubic_ang	258.61
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.4906009407502627
OPENEYE_Name	~{N}-methyl-1-[2-(2-thienyl)phenyl]methanamine
SMILES	c1ccc(c(c1)c2cccs2)CNC
Canonical_SMILES	CNCc1ccccc1c1cccs1
InChI	1/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3
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
AuxInfo	1/0/N:11,2,1,3,5,4,6,7,12,9,8,10,13,14/rA:27nCCCCCCCCCCCCNSHHHHHHHHHHHHH/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;/rC:3.9604,.8913,0;4.1754,1.8679,0;;3.0089,.5836,0;3.4313,2.5438,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.4722,2.243,0;1.3133,.9518,0;.0394,3.2828,0;1.732,2.9153,0;.9918,3.5877,0;.5008,1.5426,0;4.3305,.5551,0;4.6518,2.0197,0;-.2944,-.4041,0;2.9035,.0949,0;3.5389,3.0321,0;1.2949,-.4049,0;-.7821,1.1061,0;.1918,2.8066,0;-.113,3.759,0;-.4368,3.1304,0;2.0682,3.2855,0;1.3958,2.5452,0;1.0979,4.0763,0;
Duplicates	DB07196_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07196_p0.sdf