CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35011 (11421)

Formula C₁₂H₁₆ClNOS

MW 257.78

InChIKey QHTQREMOGMZHJV-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 -41.04944

PM7_Total_Energy_ev -2615.6692

PM7_Electronic_Energy_ev -16139.41415

PM7_Dipole_Debye 3.77521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 286.51

PM7_COSMO_Volue_cubic_ang 309.66

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.772980810045985

OPENEYE_Name ~{S}-[(4-chlorophenyl)methyl] ~{N},~{N}-diethylcarbamothioate

SMILES c1cc(ccc1CSC(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)SCc1ccc(cc1)Cl)CC

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

InChI_3D 1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/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)(5,6)(7,8)/rA:32nCCCCCCCCCCCCNOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;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;.866,-2.5,0;2.5981,-4.5,0;-.866,-4.5,0;0,-1,0;1.7321,-4,0;0,-4,0;.866,-3.5,0;1.7321,-2,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-4.067,0;2.3481,-4.933,0;3.0311,-4.75,0;-1.116,-4.067,0;-.616,-4.933,0;-1.299,-4.75,0;.5,-1,0;-.5,-1,0;1.4821,-4.433,0;1.9821,-3.567,0;.25,-4.433,0;-.25,-3.567,0;

Duplicates ChEBI35011

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35011.sdf

Formula	C₁₂H₁₆ClNOS
MW	257.78
InChIKey	QHTQREMOGMZHJV-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	-41.04944
PM7_Total_Energy_ev	-2615.6692
PM7_Electronic_Energy_ev	-16139.41415
PM7_Dipole_Debye	3.77521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	286.51
PM7_COSMO_Volue_cubic_ang	309.66
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.772980810045985
OPENEYE_Name	~{S}-[(4-chlorophenyl)methyl] ~{N},~{N}-diethylcarbamothioate
SMILES	c1cc(ccc1CSC(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)SCc1ccc(cc1)Cl)CC
InChI	1/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
InChI_3D	1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/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)(5,6)(7,8)/rA:32nCCCCCCCCCCCCNOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;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;.866,-2.5,0;2.5981,-4.5,0;-.866,-4.5,0;0,-1,0;1.7321,-4,0;0,-4,0;.866,-3.5,0;1.7321,-2,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-4.067,0;2.3481,-4.933,0;3.0311,-4.75,0;-1.116,-4.067,0;-.616,-4.933,0;-1.299,-4.75,0;.5,-1,0;-.5,-1,0;1.4821,-4.433,0;1.9821,-3.567,0;.25,-4.433,0;-.25,-3.567,0;
Duplicates	ChEBI35011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35011.sdf