CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189508_s0_p0 (2531593)

Formula C₁₃H₁₄N₂S

MW 230.33

InChIKey UXCIGRIUPYHDIQ-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 56.28886

PM7_Total_Energy_ev -2334.37356

PM7_Electronic_Energy_ev -15710.07339

PM7_Dipole_Debye 0.8631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 246.4

PM7_COSMO_Volue_cubic_ang 277.57

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.275611881188119

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

SMILES c1ccc(c(c1)C2c3ccsc3CCN2)N

Canonical_SMILES Nc1ccccc1[C@H]1NCCc2c1ccs2

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

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

AuxInfo 1/0/N:1,2,3,4,11,5,12,6,7,8,9,10,13,15,14,16/rA:30cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;/rC:-1.8879,-2.4286,0;-1.5508,-3.3701,0;-1.2456,-1.6622,0;-.5613,-3.547,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;.0911,-2.7824,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;1.0755,-2.9583,0;2.6938,1.3169,0;-2.3801,-2.3407,0;-1.8737,-3.7519,0;-1.4162,-1.1922,0;-.3928,-4.0177,0;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;1.2454,-3.4286,0;1.3978,-2.576,0;

Duplicates CHEMBL5189508_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p0.sdf

Formula	C₁₃H₁₄N₂S
MW	230.33
InChIKey	UXCIGRIUPYHDIQ-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	56.28886
PM7_Total_Energy_ev	-2334.37356
PM7_Electronic_Energy_ev	-15710.07339
PM7_Dipole_Debye	0.8631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	246.4
PM7_COSMO_Volue_cubic_ang	277.57
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.275611881188119
OPENEYE_Name	2-[(4~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]aniline
SMILES	c1ccc(c(c1)C2c3ccsc3CCN2)N
Canonical_SMILES	Nc1ccccc1[C@H]1NCCc2c1ccs2
InChI	1/C13H14N2S/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2
InChI_3D	1S/C13H14N2S/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7,14H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,11,5,12,6,7,8,9,10,13,15,14,16/rA:30cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s15;s15;/rC:-1.8879,-2.4286,0;-1.5508,-3.3701,0;-1.2456,-1.6622,0;-.5613,-3.547,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;.0911,-2.7824,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;1.0755,-2.9583,0;2.6938,1.3169,0;-2.3801,-2.3407,0;-1.8737,-3.7519,0;-1.4162,-1.1922,0;-.3928,-4.0177,0;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;1.2454,-3.4286,0;1.3978,-2.576,0;
Duplicates	CHEMBL5189508_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189508_s0_p0.sdf