CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34594 (11096)

Formula C₁₁H₂₃NOS

MW 217.37

InChIKey BMTAFVWTTFSTOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

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 3.51

logP 3.4735

PSA 45.61

MR 66.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.42451

PM7_Total_Energy_ev -2321.22636

PM7_Electronic_Energy_ev -15736.36164

PM7_Dipole_Debye 2.48605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 271.91

PM7_COSMO_Volue_cubic_ang 300.48

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.4847835614014393

OPENEYE_Name ~{S}-ethyl ~{N},~{N}-diisobutylcarbamothioate

SMILES C(=O)(N(CC(C)C)CC(C)C)SCC

Canonical_SMILES CCSC(=O)N(CC(C)C)CC(C)C

InChI 1/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

InChI_3D 1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

AuxInfo 1/0/N:2,3,4,5,6,9,7,8,10,11,1,12,13,14/E:(2,3,4,5)(7,8)(9,10)/rA:37nCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s4s7;s5s6s8;s1s7s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-2.5,.866,0;-2.5,-1.866,0;-3.5,-.866,0;-.366,-3.0981,0;1,-3.4641,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;-2.5,-.866,0;.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-3.5,-.366,0;-3.5,-1.366,0;-4,-.866,0;-.116,-3.5311,0;-.616,-2.6651,0;-.799,-3.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-1.5,-1.366,0;-1.5,-.366,0;.433,-1.4821,0;-.433,-1.9821,0;-1.5,1.366,0;-1.5,.366,0;-2.5,-.366,0;.933,-2.3481,0;

Duplicates ChEBI34594

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34594.sdf

Formula	C₁₁H₂₃NOS
MW	217.37
InChIKey	BMTAFVWTTFSTOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
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	3.51
logP	3.4735
PSA	45.61
MR	66.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.42451
PM7_Total_Energy_ev	-2321.22636
PM7_Electronic_Energy_ev	-15736.36164
PM7_Dipole_Debye	2.48605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	271.91
PM7_COSMO_Volue_cubic_ang	300.48
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.4847835614014393
OPENEYE_Name	~{S}-ethyl ~{N},~{N}-diisobutylcarbamothioate
SMILES	C(=O)(N(CC(C)C)CC(C)C)SCC
Canonical_SMILES	CCSC(=O)N(CC(C)C)CC(C)C
InChI	1/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
InChI_3D	1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
AuxInfo	1/0/N:2,3,4,5,6,9,7,8,10,11,1,12,13,14/E:(2,3,4,5)(7,8)(9,10)/rA:37nCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s4s7;s5s6s8;s1s7s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-2.5,.866,0;-2.5,-1.866,0;-3.5,-.866,0;-.366,-3.0981,0;1,-3.4641,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;-2.5,-.866,0;.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-3.5,-.366,0;-3.5,-1.366,0;-4,-.866,0;-.116,-3.5311,0;-.616,-2.6651,0;-.799,-3.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-1.5,-1.366,0;-1.5,-.366,0;.433,-1.4821,0;-.433,-1.9821,0;-1.5,1.366,0;-1.5,.366,0;-2.5,-.366,0;.933,-2.3481,0;
Duplicates	ChEBI34594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34594.sdf