CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197869_s0_p0 (2540776)

Formula C₁₂H₁₂N₂S

MW 216.3

InChIKey VFMHJJPZRDRFGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.707

PSA 53.16

MR 65.9427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.9973

PM7_Total_Energy_ev -2184.25526

PM7_Electronic_Energy_ev -13914.66528

PM7_Dipole_Debye 3.81052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 232.69

PM7_COSMO_Volue_cubic_ang 257.62

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.6246674700894412

OPENEYE_Name (4~{R})-4-(3-pyridyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

SMILES c1cc(cnc1)C2c3ccsc3CCN2

Canonical_SMILES c1ccc(cn1)[C@H]1NCCc2c1ccs2

InChI 1/C12H12N2S/c1-2-9(8-13-5-1)12-10-4-7-15-11(10)3-6-14-12/h1-2,4-5,7-8,12,14H,3,6H2

InChI_3D 1S/C12H12N2S/c1-2-9(8-13-5-1)12-10-4-7-15-11(10)3-6-14-12/h1-2,4-5,7-8,12,14H,3,6H2/t12-/m1/s1

AuxInfo 1/0/N:1,2,10,3,4,11,6,5,7,8,9,12,13,14,15/rA:27cCCCCCCCCCCCCNNSHHHHHHHHHHHH/rB:d1;;s1;;d3;s2d5;s3;d8;s9;s10;s7s8;d4s5;s11s12;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;/rC:-.5538,-3.5483,0;.0852,-2.7791,0;2.6938,-.3125,0;-1.5441,-3.3758,0;-1.2463,-1.6666,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.8954,-2.4341,0;;2.6938,1.3169,0;-.3811,-4.0176,0;.5778,-2.8649,0;2.8483,-.788,0;-1.8636,-3.7605,0;-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;

Duplicates CHEMBL5197869_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p0.sdf

Formula	C₁₂H₁₂N₂S
MW	216.3
InChIKey	VFMHJJPZRDRFGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.707
PSA	53.16
MR	65.9427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.9973
PM7_Total_Energy_ev	-2184.25526
PM7_Electronic_Energy_ev	-13914.66528
PM7_Dipole_Debye	3.81052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	232.69
PM7_COSMO_Volue_cubic_ang	257.62
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.6246674700894412
OPENEYE_Name	(4~{R})-4-(3-pyridyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILES	c1cc(cnc1)C2c3ccsc3CCN2
Canonical_SMILES	c1ccc(cn1)[C@H]1NCCc2c1ccs2
InChI	1/C12H12N2S/c1-2-9(8-13-5-1)12-10-4-7-15-11(10)3-6-14-12/h1-2,4-5,7-8,12,14H,3,6H2
InChI_3D	1S/C12H12N2S/c1-2-9(8-13-5-1)12-10-4-7-15-11(10)3-6-14-12/h1-2,4-5,7-8,12,14H,3,6H2/t12-/m1/s1
AuxInfo	1/0/N:1,2,10,3,4,11,6,5,7,8,9,12,13,14,15/rA:27cCCCCCCCCCCCCNNSHHHHHHHHHHHH/rB:d1;;s1;;d3;s2d5;s3;d8;s9;s10;s7s8;d4s5;s11s12;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;/rC:-.5538,-3.5483,0;.0852,-2.7791,0;2.6938,-.3125,0;-1.5441,-3.3758,0;-1.2463,-1.6666,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.8954,-2.4341,0;;2.6938,1.3169,0;-.3811,-4.0176,0;.5778,-2.8649,0;2.8483,-.788,0;-1.8636,-3.7605,0;-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;
Duplicates	CHEMBL5197869_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p0.sdf