CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4738 (1914)

Formula C₉H₁₉NOS

MW 189.32

InChIKey GUVLYNGULCJVDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

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

logP 2.9815

PSA 45.61

MR 56.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.35294

PM7_Total_Energy_ev -2021.30738

PM7_Electronic_Energy_ev -12133.89501

PM7_Dipole_Debye 2.45807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 244.83

PM7_COSMO_Volue_cubic_ang 255.66

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.5166008050299684

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

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

Canonical_SMILES CCCN(C(=O)SCC)CCC

InChI 1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

InChI_3D 1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,6,9,7,8,1,10,11,12/E:(1,2)(4,5)(7,8)/rA:31nCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s6;s4;s1s7s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-3.5,-.866,0;1,-3.4641,0;-2.5,.866,0;-2.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.5,-1.366,0;-3.5,-.366,0;-4,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2.5,-.366,0;-2.5,-1.366,0;.933,-2.3481,0;.067,-2.8481,0;-1.5,-.366,0;-1.5,-1.366,0;.433,-1.4821,0;-.433,-1.9821,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI4738

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4738.sdf

Formula	C₉H₁₉NOS
MW	189.32
InChIKey	GUVLYNGULCJVDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
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
logP	2.9815
PSA	45.61
MR	56.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.35294
PM7_Total_Energy_ev	-2021.30738
PM7_Electronic_Energy_ev	-12133.89501
PM7_Dipole_Debye	2.45807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	244.83
PM7_COSMO_Volue_cubic_ang	255.66
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.5166008050299684
OPENEYE_Name	~{S}-ethyl ~{N},~{N}-dipropylcarbamothioate
SMILES	C(=O)(N(CCC)CCC)SCC
Canonical_SMILES	CCCN(C(=O)SCC)CCC
InChI	1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
InChI_3D	1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,9,7,8,1,10,11,12/E:(1,2)(4,5)(7,8)/rA:31nCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s6;s4;s1s7s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-3.5,-.866,0;1,-3.4641,0;-2.5,.866,0;-2.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.5,-1.366,0;-3.5,-.366,0;-4,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2.5,-.366,0;-2.5,-1.366,0;.933,-2.3481,0;.067,-2.8481,0;-1.5,-.366,0;-1.5,-1.366,0;.433,-1.4821,0;-.433,-1.9821,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI4738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4738.sdf