CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198959_s0_p7 (2541914)

Formula C₁₃H₁₅N₂S

MW 231.33

InChIKey MGAFBFIDMKVPQW-RDPCNFDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.6896

PSA 70.87

MR 73.5148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.82733

PM7_Total_Energy_ev -2341.65496

PM7_Electronic_Energy_ev -15897.63411

PM7_Dipole_Debye 6.33035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.487

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 252.76

PM7_COSMO_Volue_cubic_ang 280.95

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 11.487

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -7.6265

PM7_Electronigativity_ev 7.6265

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 7.53315661831369

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

SMILES c1cc(cc(c1)N)C2c3ccsc3CC[NH2+]2

Canonical_SMILES Nc1cccc(c1)[C@H]1[NH2+]CCc2c1ccs2

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/p+1/fC13H15N2S/h15H/q+1

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/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,11,4,12,6,5,7,9,8,10,13,15,14,16/F:m/rA:31cCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHH/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;s14;/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;-.1701,-.4702,0;-3.2011,-2.6461,0;-3.0525,-1.793,0;-.4925,.0863,0;

Duplicates CHEMBL5198959_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p7.sdf

Formula	C₁₃H₁₅N₂S
MW	231.33
InChIKey	MGAFBFIDMKVPQW-RDPCNFDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.6896
PSA	70.87
MR	73.5148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.82733
PM7_Total_Energy_ev	-2341.65496
PM7_Electronic_Energy_ev	-15897.63411
PM7_Dipole_Debye	6.33035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.487
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	252.76
PM7_COSMO_Volue_cubic_ang	280.95
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	11.487
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-7.6265
PM7_Electronigativity_ev	7.6265
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	7.53315661831369
OPENEYE_Name	3-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-4-yl]aniline
SMILES	c1cc(cc(c1)N)C2c3ccsc3CC[NH2+]2
Canonical_SMILES	Nc1cccc(c1)[C@H]1[NH2+]CCc2c1ccs2
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/p+1/fC13H15N2S/h15H/q+1
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/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,11,4,12,6,5,7,9,8,10,13,15,14,16/F:m/rA:31cCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHH/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;s14;/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;-.1701,-.4702,0;-3.2011,-2.6461,0;-3.0525,-1.793,0;-.4925,.0863,0;
Duplicates	CHEMBL5198959_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198959_s0_p7.sdf