CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198227_s0 (2541149)

Formula C₁₃H₁₁NO₅S₂

MW 325.35

InChIKey AOPZQMARILNWJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.0942

PSA 117.37

MR 79.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.1298

PM7_Total_Energy_ev -3759.56366

PM7_Electronic_Energy_ev -26185.28486

PM7_Dipole_Debye 6.16358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 284.34

PM7_COSMO_Volue_cubic_ang 340.28

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.3825

PM7_Electronigativity_ev 5.3825

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.6309445105902993

OPENEYE_Name (2~{R})-2-methyl-4-(2-thienylsulfonyl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione

SMILES c1cc(sc1)S(=O)(=O)N2C(=O)C(OC23C=CC(=O)C=C3)C

Canonical_SMILES O=C1C=C[C@]2(C=C1)O[C@@H](C(=O)N2S(=O)(=O)c1cccs1)C

InChI 1/C13H11NO5S2/c1-9-12(16)14(21(17,18)11-3-2-8-20-11)13(19-9)6-4-10(15)5-7-13/h2-9H,1H3

InChI_3D 1S/C13H11NO5S2/c1-9-12(16)14(21(17,18)11-3-2-8-20-11)13(19-9)6-4-10(15)5-7-13/h2-9H,1H3/t9-/m1/s1

AuxInfo 1/0/N:13,1,2,5,6,7,8,3,11,9,4,10,12,14,15,16,17,18,19,20,21/E:(4,5)(6,7)(17,18)/CRV:21.6/rA:32cCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;s5s6;;s10;s7s8;s11;s10s12;d9;d10;;;s11s12;s3s4;s4s14d17d18;s1;s2;s3;s5;s6;s7;s8;s11;s13;s13;s13;/rC:1.7891,-5.0598,0;2.3725,-4.2458,0;.8369,-4.7545,0;1.7805,-3.4379,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;3.9253,2.221,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;.827,-3.7541,0;2.0847,-2.4853,0;1.9461,-5.5345,0;2.8725,-4.2431,0;.4344,-5.0511,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;4.0675,.4576,0;3.4357,2.3225,0;4.4149,2.1194,0;4.0268,2.7105,0;

Duplicates CHEMBL5198227_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198227_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198227_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198227_s0.sdf

Formula	C₁₃H₁₁NO₅S₂
MW	325.35
InChIKey	AOPZQMARILNWJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.0942
PSA	117.37
MR	79.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.1298
PM7_Total_Energy_ev	-3759.56366
PM7_Electronic_Energy_ev	-26185.28486
PM7_Dipole_Debye	6.16358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	284.34
PM7_COSMO_Volue_cubic_ang	340.28
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.3825
PM7_Electronigativity_ev	5.3825
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.6309445105902993
OPENEYE_Name	(2~{R})-2-methyl-4-(2-thienylsulfonyl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1cc(sc1)S(=O)(=O)N2C(=O)C(OC23C=CC(=O)C=C3)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)O[C@@H](C(=O)N2S(=O)(=O)c1cccs1)C
InChI	1/C13H11NO5S2/c1-9-12(16)14(21(17,18)11-3-2-8-20-11)13(19-9)6-4-10(15)5-7-13/h2-9H,1H3
InChI_3D	1S/C13H11NO5S2/c1-9-12(16)14(21(17,18)11-3-2-8-20-11)13(19-9)6-4-10(15)5-7-13/h2-9H,1H3/t9-/m1/s1
AuxInfo	1/0/N:13,1,2,5,6,7,8,3,11,9,4,10,12,14,15,16,17,18,19,20,21/E:(4,5)(6,7)(17,18)/CRV:21.6/rA:32cCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;s5s6;;s10;s7s8;s11;s10s12;d9;d10;;;s11s12;s3s4;s4s14d17d18;s1;s2;s3;s5;s6;s7;s8;s11;s13;s13;s13;/rC:1.7891,-5.0598,0;2.3725,-4.2458,0;.8369,-4.7545,0;1.7805,-3.4379,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;3.9253,2.221,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;.827,-3.7541,0;2.0847,-2.4853,0;1.9461,-5.5345,0;2.8725,-4.2431,0;.4344,-5.0511,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;4.0675,.4576,0;3.4357,2.3225,0;4.4149,2.1194,0;4.0268,2.7105,0;
Duplicates	CHEMBL5198227_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198227_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198227_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198227_s0.sdf