CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195053 (108247)

Formula C₁₃H₁₇NOS

MW 235.34

InChIKey AALJCIWZQJATKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.7291

PSA 45.61

MR 71.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.34883

PM7_Total_Energy_ev -2484.75715

PM7_Electronic_Energy_ev -15894.08877

PM7_Dipole_Debye 5.42075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 270.57

PM7_COSMO_Volue_cubic_ang 293.16

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.1079738769826855

OPENEYE_Name 2-phenylsulfanyl-1-(1-piperidyl)ethanone

SMILES c1ccc(cc1)SCC(=O)N2CCCCC2

Canonical_SMILES O=C(N1CCCCC1)CSc1ccccc1

InChI 1/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

InChI_3D 1S/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

AuxInfo 1/0/N:1,8,2,3,9,10,4,5,11,12,13,6,7,14,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s7;s7s11s12;d7;s6s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:4.3391,2.5052,0;3.4745,2.0027,0;4.342,3.5052,0;2.604,2.5053,0;3.4715,4.0078,0;2.5981,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;1.7321,4.0104,0;4.7721,2.2552,0;3.4753,1.5027,0;4.7754,3.7546,0;2.1717,2.254,0;3.473,4.5078,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates ChEBI195053

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195053.sdf

Formula	C₁₃H₁₇NOS
MW	235.34
InChIKey	AALJCIWZQJATKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.7291
PSA	45.61
MR	71.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.34883
PM7_Total_Energy_ev	-2484.75715
PM7_Electronic_Energy_ev	-15894.08877
PM7_Dipole_Debye	5.42075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	270.57
PM7_COSMO_Volue_cubic_ang	293.16
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.1079738769826855
OPENEYE_Name	2-phenylsulfanyl-1-(1-piperidyl)ethanone
SMILES	c1ccc(cc1)SCC(=O)N2CCCCC2
Canonical_SMILES	O=C(N1CCCCC1)CSc1ccccc1
InChI	1/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChI_3D	1S/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
AuxInfo	1/0/N:1,8,2,3,9,10,4,5,11,12,13,6,7,14,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s7;s7s11s12;d7;s6s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:4.3391,2.5052,0;3.4745,2.0027,0;4.342,3.5052,0;2.604,2.5053,0;3.4715,4.0078,0;2.5981,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;1.7321,4.0104,0;4.7721,2.2552,0;3.4753,1.5027,0;4.7754,3.7546,0;2.1717,2.254,0;3.473,4.5078,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	ChEBI195053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195053.sdf