CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192951_s0_p0 (2535399)

Formula C₁₃H₁₄N₂S

MW 230.33

InChIKey YZCMETAKLJEQBV-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 55.55374

PM7_Total_Energy_ev -2334.43672

PM7_Electronic_Energy_ev -15447.73307

PM7_Dipole_Debye 1.75664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 250.48

PM7_COSMO_Volue_cubic_ang 277.01

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.2395420409181637

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

SMILES c1cc(ccc1C2c3ccsc3CCN2)N

Canonical_SMILES Nc1ccc(cc1)[C@H]1NCCc2c1ccs2

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

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

AuxInfo 1/0/N:1,2,3,4,11,5,12,6,7,9,8,10,13,15,14,16/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;/rC:.0893,-2.7776,0;-1.2405,-1.6632,0;-.5564,-3.548,0;-1.8861,-2.4336,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.5474,-3.3799,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;-2.1897,-4.1464,0;2.6938,1.3169,0;.5819,-2.8634,0;-1.4111,-1.1932,0;-.3837,-4.0172,0;-2.3783,-2.3456,0;2.8483,-.788,0;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;-2.0184,-4.6161,0;-2.6821,-4.0598,0;

Duplicates CHEMBL5192951_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192951_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192951_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192951_s0_p0.sdf

Formula	C₁₃H₁₄N₂S
MW	230.33
InChIKey	YZCMETAKLJEQBV-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	55.55374
PM7_Total_Energy_ev	-2334.43672
PM7_Electronic_Energy_ev	-15447.73307
PM7_Dipole_Debye	1.75664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	250.48
PM7_COSMO_Volue_cubic_ang	277.01
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.2395420409181637
OPENEYE_Name	4-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]aniline
SMILES	c1cc(ccc1C2c3ccsc3CCN2)N
Canonical_SMILES	Nc1ccc(cc1)[C@H]1NCCc2c1ccs2
InChI	1/C13H14N2S/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2
InChI_3D	1S/C13H14N2S/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,11,5,12,6,7,9,8,10,13,15,14,16/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;/rC:.0893,-2.7776,0;-1.2405,-1.6632,0;-.5564,-3.548,0;-1.8861,-2.4336,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.5474,-3.3799,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;-2.1897,-4.1464,0;2.6938,1.3169,0;.5819,-2.8634,0;-1.4111,-1.1932,0;-.3837,-4.0172,0;-2.3783,-2.3456,0;2.8483,-.788,0;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;-2.0184,-4.6161,0;-2.6821,-4.0598,0;
Duplicates	CHEMBL5192951_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192951_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192951_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192951_s0_p0.sdf