CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195916 (2538662)

Formula C₁₂H₉NO₅S₂

MW 311.33

InChIKey UQCGCPZIQWIRIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 1.05

logP 1.7057

PSA 117.37

MR 74.22

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.16355

PM7_Total_Energy_ev -3609.37843

PM7_Electronic_Energy_ev -24263.4839

PM7_Dipole_Debye 5.43091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -1.513

PM7_COSMO_Area_square_ang 262.41

PM7_COSMO_Volue_cubic_ang 315.81

PM7_Electron_Affinity_ev 1.513

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -5.535

PM7_Electronigativity_ev 5.535

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.808580929885629

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

SMILES c1cc(sc1)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3

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

InChI 1/C12H9NO5S2/c14-9-3-5-12(6-4-9)13(10(15)8-18-12)20(16,17)11-2-1-7-19-11/h1-7H,8H2

InChI_3D 1S/C12H9NO5S2/c14-9-3-5-12(6-4-9)13(10(15)8-18-12)20(16,17)11-2-1-7-19-11/h1-7H,8H2

AuxInfo 1/0/N:1,2,5,6,7,8,3,11,9,10,4,12,13,14,15,16,17,18,19,20/E:(3,4)(5,6)(16,17)/CRV:20.6/rA:29nCCCCCCCCCCCCNOOOOOSSHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;s5s6;;s10;s7s8;s10s12;d9;d10;;;s11s12;s3s4;s4s13d16d17;s1;s2;s3;s5;s6;s7;s8;s11;s11;/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;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;3.6715,.997,0;4.0675,.4576,0;

Duplicates CHEMBL5195916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195916.sdf

Formula	C₁₂H₉NO₅S₂
MW	311.33
InChIKey	UQCGCPZIQWIRIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	1.05
logP	1.7057
PSA	117.37
MR	74.22
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.16355
PM7_Total_Energy_ev	-3609.37843
PM7_Electronic_Energy_ev	-24263.4839
PM7_Dipole_Debye	5.43091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-1.513
PM7_COSMO_Area_square_ang	262.41
PM7_COSMO_Volue_cubic_ang	315.81
PM7_Electron_Affinity_ev	1.513
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-5.535
PM7_Electronigativity_ev	5.535
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.808580929885629
OPENEYE_Name	4-(2-thienylsulfonyl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1cc(sc1)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OCC(=O)N2S(=O)(=O)c1cccs1
InChI	1/C12H9NO5S2/c14-9-3-5-12(6-4-9)13(10(15)8-18-12)20(16,17)11-2-1-7-19-11/h1-7H,8H2
InChI_3D	1S/C12H9NO5S2/c14-9-3-5-12(6-4-9)13(10(15)8-18-12)20(16,17)11-2-1-7-19-11/h1-7H,8H2
AuxInfo	1/0/N:1,2,5,6,7,8,3,11,9,10,4,12,13,14,15,16,17,18,19,20/E:(3,4)(5,6)(16,17)/CRV:20.6/rA:29nCCCCCCCCCCCCNOOOOOSSHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;s5s6;;s10;s7s8;s10s12;d9;d10;;;s11s12;s3s4;s4s13d16d17;s1;s2;s3;s5;s6;s7;s8;s11;s11;/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;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;3.6715,.997,0;4.0675,.4576,0;
Duplicates	CHEMBL5195916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195916.sdf