CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197869_s0_p7 (2540777)

Formula C₁₂H₁₃N₂S

MW 217.31

InChIKey VFMHJJPZRDRFGU-PVKGTKSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.9212

PSA 57.74

MR 66.9054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.1972

PM7_Total_Energy_ev -2191.2326

PM7_Electronic_Energy_ev -14231.79087

PM7_Dipole_Debye 7.92238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.364

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 234.38

PM7_COSMO_Volue_cubic_ang 260.35

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 12.364

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -8.242

PM7_Electronigativity_ev 8.242

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 8.240000485201358

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

SMILES c1cc(cnc1)C2c3ccsc3CC[NH2+]2

Canonical_SMILES c1ccc(cn1)[C@H]1[NH2+]CCc2c1ccs2

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/p+1/fC12H13N2S/h14H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,10,3,4,11,6,5,7,8,9,12,13,14,15/F:m/rA:28cCCCCCCCCCCCCNN+SHHHHHHHHHHHHH/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;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;-.1701,-.4702,0;-.4925,.0863,0;

Duplicates CHEMBL5197869_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p7.sdf

Formula	C₁₂H₁₃N₂S
MW	217.31
InChIKey	VFMHJJPZRDRFGU-PVKGTKSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.9212
PSA	57.74
MR	66.9054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.1972
PM7_Total_Energy_ev	-2191.2326
PM7_Electronic_Energy_ev	-14231.79087
PM7_Dipole_Debye	7.92238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.364
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	234.38
PM7_COSMO_Volue_cubic_ang	260.35
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	12.364
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-8.242
PM7_Electronigativity_ev	8.242
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	8.240000485201358
OPENEYE_Name	(4~{R})-4-(3-pyridyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium
SMILES	c1cc(cnc1)C2c3ccsc3CC[NH2+]2
Canonical_SMILES	c1ccc(cn1)[C@H]1[NH2+]CCc2c1ccs2
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/p+1/fC12H13N2S/h14H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,10,3,4,11,6,5,7,8,9,12,13,14,15/F:m/rA:28cCCCCCCCCCCCCNN+SHHHHHHHHHHHHH/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;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;-.1701,-.4702,0;-.4925,.0863,0;
Duplicates	CHEMBL5197869_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197869_s0_p7.sdf