CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188832 (2530830)

Formula C₁₄H₁₁NO₅S

MW 305.3

InChIKey TYMLXVYJDLBAKC-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 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 0.97

logP 1.6442

PSA 89.13

MR 76.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.26419

PM7_Total_Energy_ev -3705.73085

PM7_Electronic_Energy_ev -25871.68184

PM7_Dipole_Debye 5.42193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.405

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 269.65

PM7_COSMO_Volue_cubic_ang 322.83

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 10.405

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -5.9525

PM7_Electronigativity_ev 5.9525

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 3.978917040988209

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

SMILES c1ccc(cc1)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3

Canonical_SMILES O=C1C=C[C@]2(C=C1)OCC(=O)N2S(=O)(=O)c1ccccc1

InChI 1/C14H11NO5S/c16-11-6-8-14(9-7-11)15(13(17)10-20-14)21(18,19)12-4-2-1-3-5-12/h1-9H,10H2

InChI_3D 1S/C14H11NO5S/c16-11-6-8-14(9-7-11)15(13(17)10-20-14)21(18,19)12-4-2-1-3-5-12/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,13,11,6,12,14,15,16,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:21.6/rA:32nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s12;s9s10;s12s14;d11;d12;;;s13s14;s6s15d18d19;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;/rC:1.169,-5.353,0;.4939,-4.6152,0;2.1467,-5.143,0;.7997,-3.6576,0;2.4525,-4.1854,0;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;2.0847,-2.4853,0;1.0169,-5.8293,0;.0055,-4.7224,0;2.4826,-5.5133,0;.4621,-3.2888,0;2.9413,-4.0804,0;.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 CHEMBL5188832

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188832.sdf

Formula	C₁₄H₁₁NO₅S
MW	305.3
InChIKey	TYMLXVYJDLBAKC-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	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	0.97
logP	1.6442
PSA	89.13
MR	76.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.26419
PM7_Total_Energy_ev	-3705.73085
PM7_Electronic_Energy_ev	-25871.68184
PM7_Dipole_Debye	5.42193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.405
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	269.65
PM7_COSMO_Volue_cubic_ang	322.83
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	10.405
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-5.9525
PM7_Electronigativity_ev	5.9525
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	3.978917040988209
OPENEYE_Name	4-(benzenesulfonyl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1ccc(cc1)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OCC(=O)N2S(=O)(=O)c1ccccc1
InChI	1/C14H11NO5S/c16-11-6-8-14(9-7-11)15(13(17)10-20-14)21(18,19)12-4-2-1-3-5-12/h1-9H,10H2
InChI_3D	1S/C14H11NO5S/c16-11-6-8-14(9-7-11)15(13(17)10-20-14)21(18,19)12-4-2-1-3-5-12/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,13,11,6,12,14,15,16,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:21.6/rA:32nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s12;s9s10;s12s14;d11;d12;;;s13s14;s6s15d18d19;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;/rC:1.169,-5.353,0;.4939,-4.6152,0;2.1467,-5.143,0;.7997,-3.6576,0;2.4525,-4.1854,0;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;2.0847,-2.4853,0;1.0169,-5.8293,0;.0055,-4.7224,0;2.4826,-5.5133,0;.4621,-3.2888,0;2.9413,-4.0804,0;.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	CHEMBL5188832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188832.sdf