CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189921_s0_p7 (2532065)

Formula C₁₃H₁₀N₂O₃S

MW 274.29

InChIKey CYHLQAMZVLFJHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

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 1.2

logP 0.3796

PSA 93.39

MR 78.922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.40103

PM7_Total_Energy_ev -3164.40065

PM7_Electronic_Energy_ev -20652.62807

PM7_Dipole_Debye 6.54011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -2.462

PM7_COSMO_Area_square_ang 262.05

PM7_COSMO_Volue_cubic_ang 297.36

PM7_Electron_Affinity_ev 2.462

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 6.313

PM7_Global_Hardness_ev 3.1565

PM7_Global_Softness_ev 0.3168065895770632

PM7_Chemical_Potential_ev -5.6185

PM7_Electronigativity_ev 5.6185

PM7_Back_Donation_Energy_ev -0.789125

PM7_Electrophilicity_ev 5.000402700776176

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

SMILES c1ccc2c(c1)OCC(S2)(C3=NC(=O)C(=O)N=C3)C

Canonical_SMILES O=C1N=CC(=NC1=O)[C@]1(C)COc2c(S1)cccc2

InChI 1/C13H10N2O3S/c1-13(10-6-14-11(16)12(17)15-10)7-18-8-4-2-3-5-9(8)19-13/h2-6H,7H2,1H3

InChI_3D 1S/C13H10N2O3S/c1-13(10-6-14-11(16)12(17)15-10)7-18-8-4-2-3-5-9(8)19-13/h2-6H,7H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,7,11,5,6,8,9,10,12,14,15,16,17,18,19/rA:29cCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;;s8s11;s12;d7s9;d8s10;d9;d10;s5s11;s6s12;s1;s2;s3;s4;s7;s11;s11;s13;s13;s13;/rC:-2.8919,4.4998,0;-3.5364,3.7277,0;-1.9002,4.3334,0;-3.1891,2.7894,0;-1.5594,3.3874,0;-2.2029,2.6145,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.224,2.2755,0;-.8675,1.5026,0;-1.2077,.5622,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-.5703,3.2218,0;-1.8572,1.6761,0;-3.0654,4.9687,0;-4.0291,3.8126,0;-1.5798,4.7172,0;-3.5097,2.4056,0;-.4327,-.2506,0;.2084,2.5265,0;.0986,1.8935,0;-.7375,.3921,0;-1.6778,.7323,0;-1.3777,.0921,0;

Duplicates CHEMBL5189921_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189921_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189921_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189921_s0_p7.sdf

Formula	C₁₃H₁₀N₂O₃S
MW	274.29
InChIKey	CYHLQAMZVLFJHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
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	1.2
logP	0.3796
PSA	93.39
MR	78.922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.40103
PM7_Total_Energy_ev	-3164.40065
PM7_Electronic_Energy_ev	-20652.62807
PM7_Dipole_Debye	6.54011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-2.462
PM7_COSMO_Area_square_ang	262.05
PM7_COSMO_Volue_cubic_ang	297.36
PM7_Electron_Affinity_ev	2.462
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	6.313
PM7_Global_Hardness_ev	3.1565
PM7_Global_Softness_ev	0.3168065895770632
PM7_Chemical_Potential_ev	-5.6185
PM7_Electronigativity_ev	5.6185
PM7_Back_Donation_Energy_ev	-0.789125
PM7_Electrophilicity_ev	5.000402700776176
OPENEYE_Name	5-[(3~{R})-3-methyl-2~{H}-1,4-benzoxathiin-3-yl]pyrazine-2,3-dione
SMILES	c1ccc2c(c1)OCC(S2)(C3=NC(=O)C(=O)N=C3)C
Canonical_SMILES	O=C1N=CC(=NC1=O)[C@]1(C)COc2c(S1)cccc2
InChI	1/C13H10N2O3S/c1-13(10-6-14-11(16)12(17)15-10)7-18-8-4-2-3-5-9(8)19-13/h2-6H,7H2,1H3
InChI_3D	1S/C13H10N2O3S/c1-13(10-6-14-11(16)12(17)15-10)7-18-8-4-2-3-5-9(8)19-13/h2-6H,7H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,7,11,5,6,8,9,10,12,14,15,16,17,18,19/rA:29cCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;;s8s11;s12;d7s9;d8s10;d9;d10;s5s11;s6s12;s1;s2;s3;s4;s7;s11;s11;s13;s13;s13;/rC:-2.8919,4.4998,0;-3.5364,3.7277,0;-1.9002,4.3334,0;-3.1891,2.7894,0;-1.5594,3.3874,0;-2.2029,2.6145,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.224,2.2755,0;-.8675,1.5026,0;-1.2077,.5622,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-.5703,3.2218,0;-1.8572,1.6761,0;-3.0654,4.9687,0;-4.0291,3.8126,0;-1.5798,4.7172,0;-3.5097,2.4056,0;-.4327,-.2506,0;.2084,2.5265,0;.0986,1.8935,0;-.7375,.3921,0;-1.6778,.7323,0;-1.3777,.0921,0;
Duplicates	CHEMBL5189921_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189921_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189921_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189921_s0_p7.sdf