CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192641_t1 (106206)

Formula C₁₆H₁₄ClNOS

MW 303.81

InChIKey PEUHYZAFUKOWAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

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 4.68

logP 5.006

PSA 54.73

MR 87.5815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.24334

PM7_Total_Energy_ev -3078.49277

PM7_Electronic_Energy_ev -20894.74657

PM7_Dipole_Debye 3.77783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 309.65

PM7_COSMO_Volue_cubic_ang 358.64

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.960929208876025

OPENEYE_Name methyl (1~{Z})-~{N}-(2-chlorophenyl)-3-oxo-3-phenyl-propanimidothioate

SMILES c1ccc(cc1)C(=O)CC(=Nc2ccccc2Cl)SC

Canonical_SMILES CS/C(=Nc1ccccc1Cl)/CC(=O)c1ccccc1

InChI 1/C16H14ClNOS/c1-20-16(18-14-10-6-5-9-13(14)17)11-15(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChI_3D 1S/C16H14ClNOS/c1-20-16(18-14-10-6-5-9-13(14)17)11-15(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3/b18-16-

AuxInfo 1/0/N:16,1,2,3,5,4,6,7,9,8,13,10,12,11,14,15,20,17,18,19/E:(3,4)(7,8)/rA:34nCCCCCCCCCCCCCCCCNOSClHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s13;s13;;s11w15;d14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3332,5.5052,0;-4.339,6.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4671,5.0052,0;-3.47,7.0104,0;0,2.0104,0;-2.5981,5.5104,0;-2.5951,6.5155,0;-.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-1.7321,5.0104,0;.866,3.5104,0;-2.5981,3.5104,0;-1.7306,7.0181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7655,5.2539,0;-4.7732,6.7533,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4664,4.5052,0;-3.473,7.5104,0;-1.116,3.0774,0;-.616,3.9434,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;

Duplicates ChEBI192641_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t1.sdf

Formula	C₁₆H₁₄ClNOS
MW	303.81
InChIKey	PEUHYZAFUKOWAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
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	4.68
logP	5.006
PSA	54.73
MR	87.5815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.24334
PM7_Total_Energy_ev	-3078.49277
PM7_Electronic_Energy_ev	-20894.74657
PM7_Dipole_Debye	3.77783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	309.65
PM7_COSMO_Volue_cubic_ang	358.64
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.960929208876025
OPENEYE_Name	methyl (1~{Z})-~{N}-(2-chlorophenyl)-3-oxo-3-phenyl-propanimidothioate
SMILES	c1ccc(cc1)C(=O)CC(=Nc2ccccc2Cl)SC
Canonical_SMILES	CS/C(=Nc1ccccc1Cl)/CC(=O)c1ccccc1
InChI	1/C16H14ClNOS/c1-20-16(18-14-10-6-5-9-13(14)17)11-15(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChI_3D	1S/C16H14ClNOS/c1-20-16(18-14-10-6-5-9-13(14)17)11-15(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3/b18-16-
AuxInfo	1/0/N:16,1,2,3,5,4,6,7,9,8,13,10,12,11,14,15,20,17,18,19/E:(3,4)(7,8)/rA:34nCCCCCCCCCCCCCCCCNOSClHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s13;s13;;s11w15;d14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3332,5.5052,0;-4.339,6.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4671,5.0052,0;-3.47,7.0104,0;0,2.0104,0;-2.5981,5.5104,0;-2.5951,6.5155,0;-.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-1.7321,5.0104,0;.866,3.5104,0;-2.5981,3.5104,0;-1.7306,7.0181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7655,5.2539,0;-4.7732,6.7533,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4664,4.5052,0;-3.473,7.5104,0;-1.116,3.0774,0;-.616,3.9434,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;
Duplicates	ChEBI192641_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t1.sdf