CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189955_t0 (2532099)

Formula C₁₈H₁₅NO₃S₂

MW 357.44

InChIKey QHRUDAJKXSXCIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.3647

PSA 108.94

MR 98.5667

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.70673

PM7_Total_Energy_ev -3837.97804

PM7_Electronic_Energy_ev -27676.44848

PM7_Dipole_Debye 3.79449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 364.02

PM7_COSMO_Volue_cubic_ang 399.46

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 3.5819466019417474

OPENEYE_Name ethyl (5~{Z})-2-anilino-4-oxo-5-(2-thienylmethylene)thiophene-3-carboxylate

SMILES c1ccc(cc1)NC2=C(C(=O)C(=Cc3cccs3)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2cccs2)/C1=O

InChI 1/C18H15NO3S2/c1-2-22-18(21)15-16(20)14(11-13-9-6-10-23-13)24-17(15)19-12-7-4-3-5-8-12/h3-11,19H,2H2,1H3

InChI_3D 1S/C18H15NO3S2/c1-2-22-18(21)15-16(20)14(11-13-9-6-10-23-13)24-17(15)19-12-7-4-3-5-8-12/h3-11,19H,2H2,1H3/b14-11-

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,15,9,10,14,11,13,12,16,19,20,21,22,23,24/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;d11;s11;s13;s10w14;s11;;s17;s9s12;d13;d16;s16s18;s8s10;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s19;/rC:6.8903,3.3805,0;6.1493,2.7089,0;6.6848,4.3592,0;;5.1932,3.0191,0;5.7287,4.6694,0;1.0015,0,0;-.3065,.9518,0;4.978,4.0009,0;1.3133,.9518,0;2.3064,3.8506,0;3.284,3.6401,0;1.8057,2.9833,0;2.4741,2.2373,0;2.2648,1.2595,0;1.9009,4.7647,0;.0954,6.6987,0;.501,5.7846,0;4.0268,4.3096,0;.811,2.8799,0;2.4897,5.5729,0;.9065,4.8705,0;.5008,1.5426,0;3.392,2.6456,0;7.3659,3.2262,0;6.2542,2.22,0;7.0567,4.6933,0;-.2944,-.4041,0;4.8228,2.6833,0;5.626,5.1587,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;-.3616,6.4959,0;.5525,6.9014,0;-.1073,7.1557,0;.958,5.9873,0;.0439,5.5818,0;3.9227,4.7986,0;

Duplicates CHEMBL5189955_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189955_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189955_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189955_t0.sdf

Formula	C₁₈H₁₅NO₃S₂
MW	357.44
InChIKey	QHRUDAJKXSXCIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.3647
PSA	108.94
MR	98.5667
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.70673
PM7_Total_Energy_ev	-3837.97804
PM7_Electronic_Energy_ev	-27676.44848
PM7_Dipole_Debye	3.79449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	364.02
PM7_COSMO_Volue_cubic_ang	399.46
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	3.5819466019417474
OPENEYE_Name	ethyl (5~{Z})-2-anilino-4-oxo-5-(2-thienylmethylene)thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=Cc3cccs3)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2cccs2)/C1=O
InChI	1/C18H15NO3S2/c1-2-22-18(21)15-16(20)14(11-13-9-6-10-23-13)24-17(15)19-12-7-4-3-5-8-12/h3-11,19H,2H2,1H3
InChI_3D	1S/C18H15NO3S2/c1-2-22-18(21)15-16(20)14(11-13-9-6-10-23-13)24-17(15)19-12-7-4-3-5-8-12/h3-11,19H,2H2,1H3/b14-11-
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,15,9,10,14,11,13,12,16,19,20,21,22,23,24/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;d11;s11;s13;s10w14;s11;;s17;s9s12;d13;d16;s16s18;s8s10;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s19;/rC:6.8903,3.3805,0;6.1493,2.7089,0;6.6848,4.3592,0;;5.1932,3.0191,0;5.7287,4.6694,0;1.0015,0,0;-.3065,.9518,0;4.978,4.0009,0;1.3133,.9518,0;2.3064,3.8506,0;3.284,3.6401,0;1.8057,2.9833,0;2.4741,2.2373,0;2.2648,1.2595,0;1.9009,4.7647,0;.0954,6.6987,0;.501,5.7846,0;4.0268,4.3096,0;.811,2.8799,0;2.4897,5.5729,0;.9065,4.8705,0;.5008,1.5426,0;3.392,2.6456,0;7.3659,3.2262,0;6.2542,2.22,0;7.0567,4.6933,0;-.2944,-.4041,0;4.8228,2.6833,0;5.626,5.1587,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;-.3616,6.4959,0;.5525,6.9014,0;-.1073,7.1557,0;.958,5.9873,0;.0439,5.5818,0;3.9227,4.7986,0;
Duplicates	CHEMBL5189955_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189955_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189955_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189955_t0.sdf