CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00208_p7 (140)

Formula C₁₄H₁₅ClNS

MW 264.79

InChIKey PHWBOXQYWZNQIN-RUIWFYAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.1119

PSA 32.68

MR 79.0217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.62492

PM7_Total_Energy_ev -2545.15466

PM7_Electronic_Energy_ev -17365.41398

PM7_Dipole_Debye 3.79588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.205

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 271.67

PM7_COSMO_Volue_cubic_ang 310.95

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 12.205

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -8.154

PM7_Electronigativity_ev 8.154

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 8.206333744754382

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

SMILES c1ccc(c(c1)C[NH+]2Cc3ccsc3CC2)Cl

Canonical_SMILES Clc1ccccc1C[N@@H+]1CCc2c(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/p+1/fC14H15ClNS/h16H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,12,5,13,6,14,11,8,7,9,10,17,15,16/F:m/rA:32cCCCCCCCCCCCCCCN+SClHHHHHHHHHHHHHHH/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;s15;/rC:-.6259,-4.2932,0;-1.6093,-4.4745,0;-.2857,-3.3528,0;-2.2592,-3.7077,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-.9356,-2.586,0;-1.9256,-2.7595,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-.5954,-1.6456,0;;2.6938,1.3169,0;-2.5721,-1.9966,0;-.3026,-4.6747,0;-1.7774,-4.9455,0;.2064,-3.2643,0;-2.7509,-3.7983,0;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;-1.0655,-1.4755,0;-.1252,-1.8157,0;-.4925,.0863,0;

Duplicates DB00208_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p7.sdf

Formula	C₁₄H₁₅ClNS
MW	264.79
InChIKey	PHWBOXQYWZNQIN-RUIWFYAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.1119
PSA	32.68
MR	79.0217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.62492
PM7_Total_Energy_ev	-2545.15466
PM7_Electronic_Energy_ev	-17365.41398
PM7_Dipole_Debye	3.79588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.205
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	271.67
PM7_COSMO_Volue_cubic_ang	310.95
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	12.205
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-8.154
PM7_Electronigativity_ev	8.154
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	8.206333744754382
OPENEYE_Name	(5~{R})-5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium
SMILES	c1ccc(c(c1)C[NH+]2Cc3ccsc3CC2)Cl
Canonical_SMILES	Clc1ccccc1C[N@@H+]1CCc2c(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/p+1/fC14H15ClNS/h16H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,12,5,13,6,14,11,8,7,9,10,17,15,16/F:m/rA:32cCCCCCCCCCCCCCCN+SClHHHHHHHHHHHHHHH/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;s15;/rC:-.6259,-4.2932,0;-1.6093,-4.4745,0;-.2857,-3.3528,0;-2.2592,-3.7077,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-.9356,-2.586,0;-1.9256,-2.7595,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-.5954,-1.6456,0;;2.6938,1.3169,0;-2.5721,-1.9966,0;-.3026,-4.6747,0;-1.7774,-4.9455,0;.2064,-3.2643,0;-2.7509,-3.7983,0;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;-1.0655,-1.4755,0;-.1252,-1.8157,0;-.4925,.0863,0;
Duplicates	DB00208_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00208_p7.sdf