CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111806 (12897)

Formula C₁₅H₂₁NO₂S

MW 279.4

InChIKey BNRRQLIZKKTJIO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.9283

PSA 71.47

MR 82.1947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.4084

PM7_Total_Energy_ev -3080.37262

PM7_Electronic_Energy_ev -22329.16736

PM7_Dipole_Debye 4.0013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 295.54

PM7_COSMO_Volue_cubic_ang 362.45

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.6612140831758033

OPENEYE_Name ~{S}-(7-anilino-7-oxo-heptyl) ethanethioate

SMILES c1ccc(cc1)NC(=O)CCCCCCSC(=O)C

Canonical_SMILES O=C(Nc1ccccc1)CCCCCCSC(=O)C

InChI 1/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18)

AuxInfo 1/1/N:9,12,13,1,2,3,11,14,4,5,10,15,8,6,7,16,18,17,19/E:(5,6)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s7;s10;s11;s12;s13;s14;s6s7;d7;d8;s8s15;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,11.0104,0;-1.7321,12.0104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,9.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.5981,10.5104,0;-.866,10.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,12.0104,0;-1.2321,12.0104,0;-1.7321,12.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.366,9.5104,0;-.366,9.5104,0;.433,3.2604,0;

Duplicates CHEMBL111806

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111806.sdf

Formula	C₁₅H₂₁NO₂S
MW	279.4
InChIKey	BNRRQLIZKKTJIO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.9283
PSA	71.47
MR	82.1947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.4084
PM7_Total_Energy_ev	-3080.37262
PM7_Electronic_Energy_ev	-22329.16736
PM7_Dipole_Debye	4.0013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	295.54
PM7_COSMO_Volue_cubic_ang	362.45
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.6612140831758033
OPENEYE_Name	~{S}-(7-anilino-7-oxo-heptyl) ethanethioate
SMILES	c1ccc(cc1)NC(=O)CCCCCCSC(=O)C
Canonical_SMILES	O=C(Nc1ccccc1)CCCCCCSC(=O)C
InChI	1/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H21NO2S/c1-13(17)19-12-8-3-2-7-11-15(18)16-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,18)
AuxInfo	1/1/N:9,12,13,1,2,3,11,14,4,5,10,15,8,6,7,16,18,17,19/E:(5,6)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s7;s10;s11;s12;s13;s14;s6s7;d7;d8;s8s15;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,11.0104,0;-1.7321,12.0104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,9.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.5981,10.5104,0;-.866,10.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,12.0104,0;-1.2321,12.0104,0;-1.7321,12.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.366,9.5104,0;-.366,9.5104,0;.433,3.2604,0;
Duplicates	CHEMBL111806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111806.sdf