CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7778 (3467)

Formula C₁₂H₁₆ClNOS

MW 257.78

InChIKey LLLFASISUZUJEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

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 3.92

logP 4.035

PSA 45.61

MR 71.529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.02717

PM7_Total_Energy_ev -2615.65116

PM7_Electronic_Energy_ev -16452.97578

PM7_Dipole_Debye 2.82194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 281.83

PM7_COSMO_Volue_cubic_ang 308.59

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.6783444891201516

OPENEYE_Name ~{S}-[(2-chlorophenyl)methyl] ~{N},~{N}-diethylcarbamothioate

SMILES c1ccc(c(c1)CSC(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)SCc1ccccc1Cl)CC

InChI 1/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3

InChI_3D 1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3

AuxInfo 1/0/N:8,9,11,12,1,2,3,4,10,5,6,7,16,13,14,15/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCNOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s8;s9;s7s11s12;d7;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6054,3.4976,0;5.202,2.9899,0;3.4788,5.995,0;1.735,2.0001,0;4.3375,3.4925,0;3.4759,4.995,0;3.4729,3.995,0;1.7409,4.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.4533,3.4222,0;4.9508,2.5576,0;5.6343,2.7386,0;3.9788,5.9935,0;2.9788,5.9965,0;3.4803,6.495,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0862,3.0602,0;4.5888,3.9247,0;2.9759,4.9965,0;3.9759,4.9935,0;

Duplicates ChEBI7778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7778.sdf

Formula	C₁₂H₁₆ClNOS
MW	257.78
InChIKey	LLLFASISUZUJEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
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	3.92
logP	4.035
PSA	45.61
MR	71.529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.02717
PM7_Total_Energy_ev	-2615.65116
PM7_Electronic_Energy_ev	-16452.97578
PM7_Dipole_Debye	2.82194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	281.83
PM7_COSMO_Volue_cubic_ang	308.59
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.6783444891201516
OPENEYE_Name	~{S}-[(2-chlorophenyl)methyl] ~{N},~{N}-diethylcarbamothioate
SMILES	c1ccc(c(c1)CSC(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)SCc1ccccc1Cl)CC
InChI	1/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
InChI_3D	1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
AuxInfo	1/0/N:8,9,11,12,1,2,3,4,10,5,6,7,16,13,14,15/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCNOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s8;s9;s7s11s12;d7;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6054,3.4976,0;5.202,2.9899,0;3.4788,5.995,0;1.735,2.0001,0;4.3375,3.4925,0;3.4759,4.995,0;3.4729,3.995,0;1.7409,4.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.4533,3.4222,0;4.9508,2.5576,0;5.6343,2.7386,0;3.9788,5.9935,0;2.9788,5.9965,0;3.4803,6.495,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0862,3.0602,0;4.5888,3.9247,0;2.9759,4.9965,0;3.9759,4.9935,0;
Duplicates	ChEBI7778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7778.sdf