CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104415 (4587)

Formula C₁₆H₁₂ClNO₄S

MW 349.79

InChIKey NFASZVIQEKZLRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.515

PSA 110.77

MR 91.2979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.25627

PM7_Total_Energy_ev -3938.20867

PM7_Electronic_Energy_ev -26410.56286

PM7_Dipole_Debye 0.53043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.706

PM7_COSMO_Area_square_ang 338.83

PM7_COSMO_Volue_cubic_ang 368.53

PM7_Electron_Affinity_ev 1.706

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 6.817

PM7_Global_Hardness_ev 3.4085

PM7_Global_Softness_ev 0.29338418659234267

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.852125

PM7_Electrophilicity_ev 3.8371879492445355

OPENEYE_Name ethyl 3-amino-6-(4-chlorophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate

SMILES c1cc(ccc1c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2)Cl

Canonical_SMILES CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1ccc(cc1)Cl

InChI 1/C16H12ClNO4S/c1-2-21-16(20)14-13(18)12-11(23-14)7-10(22-15(12)19)8-3-5-9(17)6-4-8/h3-7H,2,18H2,1H3

InChI_3D 1S/C16H12ClNO4S/c1-2-21-16(20)14-13(18)12-11(23-14)7-10(22-15(12)19)8-3-5-9(17)6-4-8/h3-7H,2,18H2,1H3

AuxInfo 1/0/N:15,16,1,2,3,4,11,5,8,12,9,6,7,10,13,14,23,17,18,19,21,20,22/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;s9;s5d11;s6;s10;;s15;s7;d13;d14;s12s13;s14s16;s9s10;s8;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s17;s17;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-2.6115,1.4976,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;3.7856,2.0945,0;4.2857,1.2285,0;3.0028,-2.2695,0;.8674,-2.5037,0;4.7859,-1.3695,0;0,-1.0058,0;4.7857,.3625,0;2.6938,.311,0;-3.4789,1.9951,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;.868,1.0079,0;3.3527,1.8445,0;4.2186,2.3445,0;3.5356,2.5275,0;4.7187,1.4785,0;3.8527,.9785,0;3.4918,-2.3735,0;2.6682,-2.641,0;

Duplicates CHEMBL104415

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104415.sdf

Formula	C₁₆H₁₂ClNO₄S
MW	349.79
InChIKey	NFASZVIQEKZLRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.515
PSA	110.77
MR	91.2979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.25627
PM7_Total_Energy_ev	-3938.20867
PM7_Electronic_Energy_ev	-26410.56286
PM7_Dipole_Debye	0.53043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.706
PM7_COSMO_Area_square_ang	338.83
PM7_COSMO_Volue_cubic_ang	368.53
PM7_Electron_Affinity_ev	1.706
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	6.817
PM7_Global_Hardness_ev	3.4085
PM7_Global_Softness_ev	0.29338418659234267
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.852125
PM7_Electrophilicity_ev	3.8371879492445355
OPENEYE_Name	ethyl 3-amino-6-(4-chlorophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate
SMILES	c1cc(ccc1c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2)Cl
Canonical_SMILES	CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1ccc(cc1)Cl
InChI	1/C16H12ClNO4S/c1-2-21-16(20)14-13(18)12-11(23-14)7-10(22-15(12)19)8-3-5-9(17)6-4-8/h3-7H,2,18H2,1H3
InChI_3D	1S/C16H12ClNO4S/c1-2-21-16(20)14-13(18)12-11(23-14)7-10(22-15(12)19)8-3-5-9(17)6-4-8/h3-7H,2,18H2,1H3
AuxInfo	1/0/N:15,16,1,2,3,4,11,5,8,12,9,6,7,10,13,14,23,17,18,19,21,20,22/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;s9;s5d11;s6;s10;;s15;s7;d13;d14;s12s13;s14s16;s9s10;s8;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s17;s17;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-2.6115,1.4976,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;3.7856,2.0945,0;4.2857,1.2285,0;3.0028,-2.2695,0;.8674,-2.5037,0;4.7859,-1.3695,0;0,-1.0058,0;4.7857,.3625,0;2.6938,.311,0;-3.4789,1.9951,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;.868,1.0079,0;3.3527,1.8445,0;4.2186,2.3445,0;3.5356,2.5275,0;4.7187,1.4785,0;3.8527,.9785,0;3.4918,-2.3735,0;2.6682,-2.641,0;
Duplicates	CHEMBL104415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104415.sdf