CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12919 (10681)

Formula C₁₅H₁₄ClNOS

MW 291.79

InChIKey OTZVBZFYMFTYKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.6747

PSA 71.33

MR 81.0399

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.41101

PM7_Total_Energy_ev -2956.70807

PM7_Electronic_Energy_ev -20388.10381

PM7_Dipole_Debye 2.8292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 288.94

PM7_COSMO_Volue_cubic_ang 326.7

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.66035403828504

OPENEYE_Name (2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-(4-chlorophenyl)methanone

SMILES c1cc(ccc1C(=O)c2c3c(sc2N)CCCC3)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2

InChI 1/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2

InChI_3D 1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2

AuxInfo 1/0/N:14,15,12,13,1,2,3,4,5,8,7,9,6,11,10,19,16,17,18/E:(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCNOSClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d7;d6;s5s6;s7;s9;s12;s13s14;s10;d11;s9s10;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:2.1435,-3.5142,0;.8542,-2.3532,0;1.4708,-4.2612,0;.1815,-3.1002,0;1.8317,-2.564,0;2.6938,-.3125,0;1.736,-.0012,0;.4864,-4.058,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;4.2858,.5024,0;3.9809,-1.4715,0;2.6938,1.3169,0;-.1827,-4.8011,0;2.6327,-3.6175,0;.7004,-1.8775,0;1.6267,-4.7363,0;-.3072,-2.9948,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.5358,.0694,0;4.5358,.9354,0;

Duplicates DB12919

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12919.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12919.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12919.sdf

Formula	C₁₅H₁₄ClNOS
MW	291.79
InChIKey	OTZVBZFYMFTYKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.6747
PSA	71.33
MR	81.0399
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.41101
PM7_Total_Energy_ev	-2956.70807
PM7_Electronic_Energy_ev	-20388.10381
PM7_Dipole_Debye	2.8292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	288.94
PM7_COSMO_Volue_cubic_ang	326.7
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.66035403828504
OPENEYE_Name	(2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-(4-chlorophenyl)methanone
SMILES	c1cc(ccc1C(=O)c2c3c(sc2N)CCCC3)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2
InChI	1/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
InChI_3D	1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
AuxInfo	1/0/N:14,15,12,13,1,2,3,4,5,8,7,9,6,11,10,19,16,17,18/E:(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCNOSClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d7;d6;s5s6;s7;s9;s12;s13s14;s10;d11;s9s10;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:2.1435,-3.5142,0;.8542,-2.3532,0;1.4708,-4.2612,0;.1815,-3.1002,0;1.8317,-2.564,0;2.6938,-.3125,0;1.736,-.0012,0;.4864,-4.058,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;4.2858,.5024,0;3.9809,-1.4715,0;2.6938,1.3169,0;-.1827,-4.8011,0;2.6327,-3.6175,0;.7004,-1.8775,0;1.6267,-4.7363,0;-.3072,-2.9948,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.5358,.0694,0;4.5358,.9354,0;
Duplicates	DB12919
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12919.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12919.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12919.sdf