CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34713 (11191)

Formula C₁₅H₂₁NOS

MW 263.4

InChIKey BWUPSGJXXPATLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

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 4.35

logP 4.1987

PSA 45.61

MR 82.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.72979

PM7_Total_Energy_ev -2784.71341

PM7_Electronic_Energy_ev -20947.50434

PM7_Dipole_Debye 3.63364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 277.9

PM7_COSMO_Volue_cubic_ang 340.61

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.541666189111748

OPENEYE_Name ~{S}-(1-methyl-1-phenyl-ethyl) piperidine-1-carbothioate

SMILES c1ccc(cc1)C(C)(C)SC(=O)N2CCCCC2

Canonical_SMILES O=C(N1CCCCC1)SC(c1ccccc1)(C)C

InChI 1/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3

InChI_3D 1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3

AuxInfo 1/0/N:13,14,1,8,2,3,9,10,4,5,11,12,6,7,15,16,17,18/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s6s13s14;s7s11s12;d7;s7s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.866,8.2708,0;.0015,7.7733,0;-1.7335,7.7733,0;.0015,6.7681,0;-1.7335,6.7681,0;-.866,6.2604,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;-.866,8.7708,0;.4341,8.0239,0;-2.1662,8.0239,0;.4352,6.5194,0;-2.1673,6.5194,0;.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;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;

Duplicates ChEBI34713

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34713.sdf

Formula	C₁₅H₂₁NOS
MW	263.4
InChIKey	BWUPSGJXXPATLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
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	4.35
logP	4.1987
PSA	45.61
MR	82.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.72979
PM7_Total_Energy_ev	-2784.71341
PM7_Electronic_Energy_ev	-20947.50434
PM7_Dipole_Debye	3.63364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	277.9
PM7_COSMO_Volue_cubic_ang	340.61
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.541666189111748
OPENEYE_Name	~{S}-(1-methyl-1-phenyl-ethyl) piperidine-1-carbothioate
SMILES	c1ccc(cc1)C(C)(C)SC(=O)N2CCCCC2
Canonical_SMILES	O=C(N1CCCCC1)SC(c1ccccc1)(C)C
InChI	1/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChI_3D	1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
AuxInfo	1/0/N:13,14,1,8,2,3,9,10,4,5,11,12,6,7,15,16,17,18/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s6s13s14;s7s11s12;d7;s7s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.866,8.2708,0;.0015,7.7733,0;-1.7335,7.7733,0;.0015,6.7681,0;-1.7335,6.7681,0;-.866,6.2604,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;-.866,8.7708,0;.4341,8.0239,0;-2.1662,8.0239,0;.4352,6.5194,0;-2.1673,6.5194,0;.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;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;
Duplicates	ChEBI34713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34713.sdf