CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196542_s0_p7 (2539342)

Formula C₁₃H₇F₃N₂O₃S

MW 328.27

InChIKey MHASQDBPIAAHKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.0083

PSA 93.39

MR 79.079

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.0981

PM7_Total_Energy_ev -4521.44972

PM7_Electronic_Energy_ev -26052.66427

PM7_Dipole_Debye 2.9649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -2.966

PM7_COSMO_Area_square_ang 294.03

PM7_COSMO_Volue_cubic_ang 323.94

PM7_Electron_Affinity_ev 2.966

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 6.536

PM7_Global_Hardness_ev 3.268

PM7_Global_Softness_ev 0.30599755201958384

PM7_Chemical_Potential_ev -6.234

PM7_Electronigativity_ev 6.234

PM7_Back_Donation_Energy_ev -0.817

PM7_Electrophilicity_ev 5.945954100367197

OPENEYE_Name 5-[(3~{R})-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]pyrazine-2,3-dione

SMILES c1cc2c(cc1C(F)(F)F)OCC(S2)C3=NC(=O)C(=O)N=C3

Canonical_SMILES O=C1N=CC(=NC1=O)[C@@H]1COc2c(S1)ccc(c2)C(F)(F)F

InChI 1/C13H7F3N2O3S/c14-13(15,16)6-1-2-9-8(3-6)21-5-10(22-9)7-4-17-11(19)12(20)18-7/h1-4,10H,5H2

InChI_3D 1S/C13H7F3N2O3S/c14-13(15,16)6-1-2-9-8(3-6)21-5-10(22-9)7-4-17-11(19)12(20)18-7/h1-4,10H,5H2/t10-/m0/s1

AuxInfo 1/0/N:1,2,3,7,11,4,8,5,6,12,9,10,13,19,20,21,14,15,16,17,18,22/E:(14,15,16)/rA:29cCCCCCCCCCCCCCNNOOOFFFSHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;;s9;;s8s11;s4;d7s9;d8s10;d9;d10;s5s11;s13;s13;s13;s6s12;s1;s2;s3;s7;s11;s11;s12;/rC:-.2766,4.9255,0;.0756,3.9836,0;-1.9062,4.327,0;-1.2675,5.0972,0;-1.5641,3.3856,0;-.573,3.2152,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.8586,1.673,0;-.8675,1.5026,0;-1.6137,6.0354,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.2037,2.6168,0;-2.5519,5.6892,0;-.6755,6.3815,0;-1.9598,6.9735,0;-.2214,2.276,0;.0425,5.3104,0;.5682,3.8983,0;-2.3988,4.4125,0;-.4327,-.2506,0;-1.857,1.173,0;-2.3508,1.585,0;-1.0368,1.0321,0;

Duplicates CHEMBL5196542_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196542_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196542_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196542_s0_p7.sdf

Formula	C₁₃H₇F₃N₂O₃S
MW	328.27
InChIKey	MHASQDBPIAAHKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.0083
PSA	93.39
MR	79.079
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.0981
PM7_Total_Energy_ev	-4521.44972
PM7_Electronic_Energy_ev	-26052.66427
PM7_Dipole_Debye	2.9649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-2.966
PM7_COSMO_Area_square_ang	294.03
PM7_COSMO_Volue_cubic_ang	323.94
PM7_Electron_Affinity_ev	2.966
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	6.536
PM7_Global_Hardness_ev	3.268
PM7_Global_Softness_ev	0.30599755201958384
PM7_Chemical_Potential_ev	-6.234
PM7_Electronigativity_ev	6.234
PM7_Back_Donation_Energy_ev	-0.817
PM7_Electrophilicity_ev	5.945954100367197
OPENEYE_Name	5-[(3~{R})-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiin-3-yl]pyrazine-2,3-dione
SMILES	c1cc2c(cc1C(F)(F)F)OCC(S2)C3=NC(=O)C(=O)N=C3
Canonical_SMILES	O=C1N=CC(=NC1=O)[C@@H]1COc2c(S1)ccc(c2)C(F)(F)F
InChI	1/C13H7F3N2O3S/c14-13(15,16)6-1-2-9-8(3-6)21-5-10(22-9)7-4-17-11(19)12(20)18-7/h1-4,10H,5H2
InChI_3D	1S/C13H7F3N2O3S/c14-13(15,16)6-1-2-9-8(3-6)21-5-10(22-9)7-4-17-11(19)12(20)18-7/h1-4,10H,5H2/t10-/m0/s1
AuxInfo	1/0/N:1,2,3,7,11,4,8,5,6,12,9,10,13,19,20,21,14,15,16,17,18,22/E:(14,15,16)/rA:29cCCCCCCCCCCCCCNNOOOFFFSHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;;s9;;s8s11;s4;d7s9;d8s10;d9;d10;s5s11;s13;s13;s13;s6s12;s1;s2;s3;s7;s11;s11;s12;/rC:-.2766,4.9255,0;.0756,3.9836,0;-1.9062,4.327,0;-1.2675,5.0972,0;-1.5641,3.3856,0;-.573,3.2152,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.8586,1.673,0;-.8675,1.5026,0;-1.6137,6.0354,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.2037,2.6168,0;-2.5519,5.6892,0;-.6755,6.3815,0;-1.9598,6.9735,0;-.2214,2.276,0;.0425,5.3104,0;.5682,3.8983,0;-2.3988,4.4125,0;-.4327,-.2506,0;-1.857,1.173,0;-2.3508,1.585,0;-1.0368,1.0321,0;
Duplicates	CHEMBL5196542_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196542_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196542_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196542_s0_p7.sdf