CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00208_p0 (139)

Formula C₁₄H₁₄ClNS

MW 263.78

InChIKey PHWBOXQYWZNQIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.8977

PSA 31.48

MR 78.059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.22187

PM7_Total_Energy_ev -2537.67317

PM7_Electronic_Energy_ev -16941.48661

PM7_Dipole_Debye 3.34032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 271.27

PM7_COSMO_Volue_cubic_ang 309.01

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.289418335492991

OPENEYE_Name (5~{R})-5-[(2-chlorophenyl)methyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridine

SMILES c1ccc(c(c1)CN2Cc3ccsc3CC2)Cl

Canonical_SMILES Clc1ccccc1CN1CCc2c(C1)ccs2

InChI 1/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

InChI_3D 1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

AuxInfo 1/0/N:1,2,3,4,12,5,13,6,14,11,8,7,9,10,17,15,16/rA:31cCCCCCCCCCCCCCCNSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s12;s8;s11s13s14;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-2.5915,-2.509,0;-3.4612,-2.0153,0;-1.7262,-2.0077,0;-3.4656,-1.0101,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-1.7306,-1.0025,0;-2.6003,-.4986,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-.8653,-.5013,0;;2.6938,1.3169,0;-2.6047,.5014,0;-2.5893,-3.009,0;-3.8927,-2.2678,0;-1.2924,-2.2564,0;-3.9004,-.7633,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates DB00208_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p0.sdf

Formula	C₁₄H₁₄ClNS
MW	263.78
InChIKey	PHWBOXQYWZNQIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.8977
PSA	31.48
MR	78.059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.22187
PM7_Total_Energy_ev	-2537.67317
PM7_Electronic_Energy_ev	-16941.48661
PM7_Dipole_Debye	3.34032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	271.27
PM7_COSMO_Volue_cubic_ang	309.01
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.289418335492991
OPENEYE_Name	(5~{R})-5-[(2-chlorophenyl)methyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridine
SMILES	c1ccc(c(c1)CN2Cc3ccsc3CC2)Cl
Canonical_SMILES	Clc1ccccc1CN1CCc2c(C1)ccs2
InChI	1/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
InChI_3D	1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
AuxInfo	1/0/N:1,2,3,4,12,5,13,6,14,11,8,7,9,10,17,15,16/rA:31cCCCCCCCCCCCCCCNSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s12;s8;s11s13s14;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-2.5915,-2.509,0;-3.4612,-2.0153,0;-1.7262,-2.0077,0;-3.4656,-1.0101,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-1.7306,-1.0025,0;-2.6003,-.4986,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-.8653,-.5013,0;;2.6938,1.3169,0;-2.6047,.5014,0;-2.5893,-3.009,0;-3.8927,-2.2678,0;-1.2924,-2.2564,0;-3.9004,-.7633,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	DB00208_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p0.sdf