CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34743_s0 (11220)

Formula C₁₅H₂₃NOS

MW 265.41

InChIKey BXEHUCNTIZGSOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.59

logP 4.4062

PSA 45.61

MR 80.94

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.88126

PM7_Total_Energy_ev -2811.94353

PM7_Electronic_Energy_ev -20228.74676

PM7_Dipole_Debye 2.56945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 311.29

PM7_COSMO_Volue_cubic_ang 354.68

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.533537821793817

OPENEYE_Name ~{S}-benzyl ~{N}-[(1~{R})-1,2-dimethylpropyl]-~{N}-ethyl-carbamothioate

SMILES c1ccc(cc1)CSC(=O)N(CC)C(C)C(C)C

Canonical_SMILES CCN([C@@H](C(C)C)C)C(=O)SCc1ccccc1

InChI 1/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3

InChI_3D 1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:8,9,10,11,13,1,2,3,4,5,12,14,15,6,7,16,17,18/E:(2,3)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s8;s9s10;s11s14;s7s13s15;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;-.866,6.5104,0;2.0981,7.3764,0;.7321,7.7425,0;2.2321,5.1444,0;0,3.0104,0;0,6.0104,0;1.2321,6.8764,0;1.7321,6.0104,0;.866,5.5104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,6.0774,0;-.616,6.9434,0;-1.299,6.7604,0;2.3481,6.9434,0;1.8481,7.8094,0;2.5311,7.6264,0;.299,7.4925,0;1.1651,7.9925,0;.4821,8.1755,0;2.6651,5.3944,0;1.799,4.8944,0;2.4821,4.7114,0;.5,3.0104,0;-.5,3.0104,0;.25,6.4434,0;-.25,5.5774,0;.799,6.6264,0;2.1651,6.2604,0;

Duplicates ChEBI34743_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34743_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34743_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34743_s0.sdf

Formula	C₁₅H₂₃NOS
MW	265.41
InChIKey	BXEHUCNTIZGSOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.59
logP	4.4062
PSA	45.61
MR	80.94
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.88126
PM7_Total_Energy_ev	-2811.94353
PM7_Electronic_Energy_ev	-20228.74676
PM7_Dipole_Debye	2.56945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	311.29
PM7_COSMO_Volue_cubic_ang	354.68
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.533537821793817
OPENEYE_Name	~{S}-benzyl ~{N}-[(1~{R})-1,2-dimethylpropyl]-~{N}-ethyl-carbamothioate
SMILES	c1ccc(cc1)CSC(=O)N(CC)C(C)C(C)C
Canonical_SMILES	CCN([C@@H](C(C)C)C)C(=O)SCc1ccccc1
InChI	1/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChI_3D	1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:8,9,10,11,13,1,2,3,4,5,12,14,15,6,7,16,17,18/E:(2,3)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s8;s9s10;s11s14;s7s13s15;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;-.866,6.5104,0;2.0981,7.3764,0;.7321,7.7425,0;2.2321,5.1444,0;0,3.0104,0;0,6.0104,0;1.2321,6.8764,0;1.7321,6.0104,0;.866,5.5104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,6.0774,0;-.616,6.9434,0;-1.299,6.7604,0;2.3481,6.9434,0;1.8481,7.8094,0;2.5311,7.6264,0;.299,7.4925,0;1.1651,7.9925,0;.4821,8.1755,0;2.6651,5.3944,0;1.799,4.8944,0;2.4821,4.7114,0;.5,3.0104,0;-.5,3.0104,0;.25,6.4434,0;-.25,5.5774,0;.799,6.6264,0;2.1651,6.2604,0;
Duplicates	ChEBI34743_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34743_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34743_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34743_s0.sdf