CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188355_s0 (2530330)

Formula C₁₄H₁₃NO₅S

MW 307.32

InChIKey GHULMTIOVFIHPZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 1.9317

PSA 105.59

MR 81.9498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.29322

PM7_Total_Energy_ev -3731.90078

PM7_Electronic_Energy_ev -23921.07996

PM7_Dipole_Debye 5.29989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 307.13

PM7_COSMO_Volue_cubic_ang 334.44

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.4418830722726024

OPENEYE_Name (5~{R})-3-(5,6-dimethoxybenzothiophen-2-yl)-4,5-dihydroisoxazole-5-carboxylic acid

SMILES c1c2cc(sc2cc(c1OC)OC)C3=NOC(C3)C(=O)O

Canonical_SMILES COc1cc2sc(cc2cc1OC)C1=NO[C@H](C1)C(=O)O

InChI 1/C14H13NO5S/c1-18-9-3-7-4-13(21-12(7)6-10(9)19-2)8-5-11(14(16)17)20-15-8/h3-4,6,11H,5H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H13NO5S/c1-18-9-3-7-4-13(21-12(7)6-10(9)19-2)8-5-11(14(16)17)20-15-8/h3-4,6,11H,5H2,1-2H3,(H,16,17)/t11-/m1/s1

AuxInfo 1/1/N:13,14,1,2,11,3,4,9,5,6,12,7,8,10,15,16,18,19,20,17,21/E:(16,17)/F:13,14,1,2,11,3,4,9,5,6,12,7,8,10,15,18,16,19,20,17,21/rA:34cCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;s9;s10s11;;;d9;d10;s12s15;s10;s5s13;s6s14;s7s8;s1;s2;s3;s11;s11;s12;s13;s13;s13;s14;s14;s14;s18;/rC:2.1974,-3.3543,0;1.276,-1.7672,0;3.8262,-2.1738,0;2.0901,-2.3601,0;3.1099,-3.765,0;3.9243,-3.1747,0;2.9055,-1.7691,0;1.5883,-.8097,0;1.0015,0,0;-.8077,1.8171,0;;-.3065,.9518,0;2.4013,-5.3455,0;5.6476,-3.0007,0;1.3133,.9518,0;-.309,2.6838,0;.5008,1.5426,0;-1.8077,1.8157,0;3.2118,-4.7598,0;4.8361,-3.5852,0;2.5953,-.811,0;1.7927,-3.648,0;.8003,-1.9212,0;4.2311,-1.8804,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;2.1085,-4.9402,0;2.6941,-5.7507,0;1.996,-5.6383,0;5.3553,-2.595,0;5.9398,-3.4065,0;6.0533,-2.7085,0;-2.0583,2.2483,0;

Duplicates CHEMBL5188355_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188355_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188355_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188355_s0.sdf

Formula	C₁₄H₁₃NO₅S
MW	307.32
InChIKey	GHULMTIOVFIHPZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	1.9317
PSA	105.59
MR	81.9498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.29322
PM7_Total_Energy_ev	-3731.90078
PM7_Electronic_Energy_ev	-23921.07996
PM7_Dipole_Debye	5.29989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	307.13
PM7_COSMO_Volue_cubic_ang	334.44
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.4418830722726024
OPENEYE_Name	(5~{R})-3-(5,6-dimethoxybenzothiophen-2-yl)-4,5-dihydroisoxazole-5-carboxylic acid
SMILES	c1c2cc(sc2cc(c1OC)OC)C3=NOC(C3)C(=O)O
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C1=NO[C@H](C1)C(=O)O
InChI	1/C14H13NO5S/c1-18-9-3-7-4-13(21-12(7)6-10(9)19-2)8-5-11(14(16)17)20-15-8/h3-4,6,11H,5H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H13NO5S/c1-18-9-3-7-4-13(21-12(7)6-10(9)19-2)8-5-11(14(16)17)20-15-8/h3-4,6,11H,5H2,1-2H3,(H,16,17)/t11-/m1/s1
AuxInfo	1/1/N:13,14,1,2,11,3,4,9,5,6,12,7,8,10,15,16,18,19,20,17,21/E:(16,17)/F:13,14,1,2,11,3,4,9,5,6,12,7,8,10,15,18,16,19,20,17,21/rA:34cCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;s9;s10s11;;;d9;d10;s12s15;s10;s5s13;s6s14;s7s8;s1;s2;s3;s11;s11;s12;s13;s13;s13;s14;s14;s14;s18;/rC:2.1974,-3.3543,0;1.276,-1.7672,0;3.8262,-2.1738,0;2.0901,-2.3601,0;3.1099,-3.765,0;3.9243,-3.1747,0;2.9055,-1.7691,0;1.5883,-.8097,0;1.0015,0,0;-.8077,1.8171,0;;-.3065,.9518,0;2.4013,-5.3455,0;5.6476,-3.0007,0;1.3133,.9518,0;-.309,2.6838,0;.5008,1.5426,0;-1.8077,1.8157,0;3.2118,-4.7598,0;4.8361,-3.5852,0;2.5953,-.811,0;1.7927,-3.648,0;.8003,-1.9212,0;4.2311,-1.8804,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;2.1085,-4.9402,0;2.6941,-5.7507,0;1.996,-5.6383,0;5.3553,-2.595,0;5.9398,-3.4065,0;6.0533,-2.7085,0;-2.0583,2.2483,0;
Duplicates	CHEMBL5188355_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188355_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188355_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188355_s0.sdf