CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192641_t0 (106205)

Formula C₁₆H₁₄ClNOS

MW 303.81

InChIKey VQBZAVPTWZZZMF-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.9122

PSA 54.4

MR 87.2042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.45762

PM7_Total_Energy_ev -3078.37

PM7_Electronic_Energy_ev -21023.01111

PM7_Dipole_Debye 4.64178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 306.88

PM7_COSMO_Volue_cubic_ang 353.93

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.8682421062523495

OPENEYE_Name (~{Z})-3-(2-chloroanilino)-3-methylsulfanyl-1-phenyl-prop-2-en-1-one

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

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

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/h2-11,18H,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/h2-11,18H,1H3/b16-11-

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;w13;;s11s15;d14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;4.1107,2.6301,0;4.9796,3.1251,0;-.8675,1.5027,0;.8675,1.5027,0;3.2446,3.1302,0;4.9826,4.1303,0;0,2.0104,0;3.2476,4.1354,0;4.1166,4.6405,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;0,6.0104,0;1.732,5.0104,0;-.866,3.5104,0;0,5.0104,0;4.1195,5.6405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1092,2.1301,0;5.4115,2.8732,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8112,2.8809,0;5.4171,4.3777,0;1.299,3.2604,0;.5,6.0104,0;-.5,6.0104,0;0,6.5104,0;1.732,5.5104,0;

Duplicates ChEBI192641_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t0.sdf

Formula	C₁₆H₁₄ClNOS
MW	303.81
InChIKey	VQBZAVPTWZZZMF-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.9122
PSA	54.4
MR	87.2042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.45762
PM7_Total_Energy_ev	-3078.37
PM7_Electronic_Energy_ev	-21023.01111
PM7_Dipole_Debye	4.64178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	306.88
PM7_COSMO_Volue_cubic_ang	353.93
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.8682421062523495
OPENEYE_Name	(~{Z})-3-(2-chloroanilino)-3-methylsulfanyl-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=C(Nc2ccccc2Cl)SC
Canonical_SMILES	CS/C(=CC(=O)c1ccccc1)/Nc1ccccc1Cl
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/h2-11,18H,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/h2-11,18H,1H3/b16-11-
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;w13;;s11s15;d14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;4.1107,2.6301,0;4.9796,3.1251,0;-.8675,1.5027,0;.8675,1.5027,0;3.2446,3.1302,0;4.9826,4.1303,0;0,2.0104,0;3.2476,4.1354,0;4.1166,4.6405,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;0,6.0104,0;1.732,5.0104,0;-.866,3.5104,0;0,5.0104,0;4.1195,5.6405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1092,2.1301,0;5.4115,2.8732,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8112,2.8809,0;5.4171,4.3777,0;1.299,3.2604,0;.5,6.0104,0;-.5,6.0104,0;0,6.5104,0;1.732,5.5104,0;
Duplicates	ChEBI192641_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192641_t0.sdf