CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198959_s0_p0 (2541913)

Formula C₁₃H₁₄N₂S

MW 230.33

InChIKey MGAFBFIDMKVPQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.4754

PSA 66.29

MR 72.5521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.3853

PM7_Total_Energy_ev -2334.43036

PM7_Electronic_Energy_ev -15562.57058

PM7_Dipole_Debye 2.71439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 250.64

PM7_COSMO_Volue_cubic_ang 278.08

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.2932828799600697

OPENEYE_Name 3-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]aniline

SMILES c1cc(cc(c1)N)C2c3ccsc3CCN2

Canonical_SMILES Nc1cccc(c1)[C@H]1NCCc2c1ccs2

InChI 1/C13H14N2S/c14-10-3-1-2-9(8-10)13-11-5-7-16-12(11)4-6-15-13/h1-3,5,7-8,13,15H,4,6,14H2

InChI_3D 1S/C13H14N2S/c14-10-3-1-2-9(8-10)13-11-5-7-16-12(11)4-6-15-13/h1-3,5,7-8,13,15H,4,6,14H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,11,4,12,6,5,7,9,8,10,13,15,14,16/rA:30cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;/rC:-.5538,-3.5483,0;.0852,-2.7791,0;-1.5441,-3.3758,0;2.6938,-.3125,0;-1.2463,-1.6666,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.8954,-2.4341,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;-2.8805,-2.2625,0;2.6938,1.3169,0;-.3811,-4.0176,0;.5778,-2.8649,0;-1.8636,-3.7605,0;2.8483,-.788,0;-1.4169,-1.1966,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;-.4327,-.2506,0;-3.2011,-2.6461,0;-3.0525,-1.793,0;

Duplicates CHEMBL5198959_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p0.sdf

Formula	C₁₃H₁₄N₂S
MW	230.33
InChIKey	MGAFBFIDMKVPQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.4754
PSA	66.29
MR	72.5521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.3853
PM7_Total_Energy_ev	-2334.43036
PM7_Electronic_Energy_ev	-15562.57058
PM7_Dipole_Debye	2.71439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	250.64
PM7_COSMO_Volue_cubic_ang	278.08
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.2932828799600697
OPENEYE_Name	3-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]aniline
SMILES	c1cc(cc(c1)N)C2c3ccsc3CCN2
Canonical_SMILES	Nc1cccc(c1)[C@H]1NCCc2c1ccs2
InChI	1/C13H14N2S/c14-10-3-1-2-9(8-10)13-11-5-7-16-12(11)4-6-15-13/h1-3,5,7-8,13,15H,4,6,14H2
InChI_3D	1S/C13H14N2S/c14-10-3-1-2-9(8-10)13-11-5-7-16-12(11)4-6-15-13/h1-3,5,7-8,13,15H,4,6,14H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,11,4,12,6,5,7,9,8,10,13,15,14,16/rA:30cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;/rC:-.5538,-3.5483,0;.0852,-2.7791,0;-1.5441,-3.3758,0;2.6938,-.3125,0;-1.2463,-1.6666,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.8954,-2.4341,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;-2.8805,-2.2625,0;2.6938,1.3169,0;-.3811,-4.0176,0;.5778,-2.8649,0;-1.8636,-3.7605,0;2.8483,-.788,0;-1.4169,-1.1966,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;-.4327,-.2506,0;-3.2011,-2.6461,0;-3.0525,-1.793,0;
Duplicates	CHEMBL5198959_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p0.sdf