CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185102_s0_p0 (2526861)

Formula C₁₃H₁₂ClNS

MW 249.76

InChIKey XVSMFWDLYRJQFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.9654

PSA 40.27

MR 73.1577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.41762

PM7_Total_Energy_ev -2388.02384

PM7_Electronic_Energy_ev -15583.32441

PM7_Dipole_Debye 2.96127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 250.28

PM7_COSMO_Volue_cubic_ang 283.79

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.565675497266488

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

SMILES c1ccc(c(c1)C2c3ccsc3CCN2)Cl

Canonical_SMILES Clc1ccccc1[C@H]1NCCc2c1ccs2

InChI 1/C13H12ClNS/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,5,7H2

InChI_3D 1S/C13H12ClNS/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,5,7H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,11,5,12,6,7,8,9,10,13,16,14,15/rA:28cCCCCCCCCCCCCCNSClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;/rC:-.5512,-3.5489,0;-1.5371,-3.3816,0;.0911,-2.7824,0;-1.8843,-2.4383,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.2455,-1.6622,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;2.6938,1.3169,0;-1.5909,-.7238,0;-.3785,-4.0181,0;-1.8566,-3.7663,0;.5837,-2.8682,0;-2.3773,-2.3547,0;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;

Duplicates CHEMBL5185102_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185102_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185102_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185102_s0_p0.sdf

Formula	C₁₃H₁₂ClNS
MW	249.76
InChIKey	XVSMFWDLYRJQFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.9654
PSA	40.27
MR	73.1577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.41762
PM7_Total_Energy_ev	-2388.02384
PM7_Electronic_Energy_ev	-15583.32441
PM7_Dipole_Debye	2.96127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	250.28
PM7_COSMO_Volue_cubic_ang	283.79
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.565675497266488
OPENEYE_Name	(4~{S})-4-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILES	c1ccc(c(c1)C2c3ccsc3CCN2)Cl
Canonical_SMILES	Clc1ccccc1[C@H]1NCCc2c1ccs2
InChI	1/C13H12ClNS/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,5,7H2
InChI_3D	1S/C13H12ClNS/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,5,7H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,11,5,12,6,7,8,9,10,13,16,14,15/rA:28cCCCCCCCCCCCCCNSClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;/rC:-.5512,-3.5489,0;-1.5371,-3.3816,0;.0911,-2.7824,0;-1.8843,-2.4383,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;-1.2455,-1.6622,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;2.6938,1.3169,0;-1.5909,-.7238,0;-.3785,-4.0181,0;-1.8566,-3.7663,0;.5837,-2.8682,0;-2.3773,-2.3547,0;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;
Duplicates	CHEMBL5185102_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185102_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185102_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185102_s0_p0.sdf