CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195347 (2538048)

Formula C₉H₉NO₅S

MW 243.23

InChIKey YPUBQCXLBXHHJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

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 -0.66

logP 0.2149

PSA 89.13

MR 57.499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.43003

PM7_Total_Energy_ev -3065.17979

PM7_Electronic_Energy_ev -18312.88149

PM7_Dipole_Debye 4.9094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.378

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 221.69

PM7_COSMO_Volue_cubic_ang 249.79

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 10.378

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -5.91

PM7_Electronigativity_ev 5.91

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 3.9086951656222024

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

SMILES C1=CC2(C=CC1=O)N(C(=O)CO2)S(=O)(=O)C

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

InChI 1/C9H9NO5S/c1-16(13,14)10-8(12)6-15-9(10)4-2-7(11)3-5-9/h2-5H,6H2,1H3

InChI_3D 1S/C9H9NO5S/c1-16(13,14)10-8(12)6-15-9(10)4-2-7(11)3-5-9/h2-5H,6H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,7,5,6,8,10,11,12,13,14,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:25nCCCCCCCCCNOOOOOSHHHHHHHHH/rB:;d1;d2;s1s2;;s6;s3s4;;s6s8;d5;d6;;;s7s8;s9s10d13d14;s1;s2;s3;s4;s7;s7;s9;s9;s9;/rC:.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;1.7805,-3.4379,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;3.0373,-2.7895,0;1.1321,-2.1811,0;2.6088,.8144,0;2.0847,-2.4853,0;.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;2.2568,-3.59,0;1.6284,-3.9142,0;1.3042,-3.2858,0;

Duplicates CHEMBL5195347

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195347.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195347.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195347.sdf

Formula	C₉H₉NO₅S
MW	243.23
InChIKey	YPUBQCXLBXHHJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
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	-0.66
logP	0.2149
PSA	89.13
MR	57.499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.43003
PM7_Total_Energy_ev	-3065.17979
PM7_Electronic_Energy_ev	-18312.88149
PM7_Dipole_Debye	4.9094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.378
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	221.69
PM7_COSMO_Volue_cubic_ang	249.79
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	10.378
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-5.91
PM7_Electronigativity_ev	5.91
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	3.9086951656222024
OPENEYE_Name	4-methylsulfonyl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	C1=CC2(C=CC1=O)N(C(=O)CO2)S(=O)(=O)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OCC(=O)N2S(=O)(=O)C
InChI	1/C9H9NO5S/c1-16(13,14)10-8(12)6-15-9(10)4-2-7(11)3-5-9/h2-5H,6H2,1H3
InChI_3D	1S/C9H9NO5S/c1-16(13,14)10-8(12)6-15-9(10)4-2-7(11)3-5-9/h2-5H,6H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,7,5,6,8,10,11,12,13,14,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:25nCCCCCCCCCNOOOOOSHHHHHHHHH/rB:;d1;d2;s1s2;;s6;s3s4;;s6s8;d5;d6;;;s7s8;s9s10d13d14;s1;s2;s3;s4;s7;s7;s9;s9;s9;/rC:.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;1.7805,-3.4379,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;3.0373,-2.7895,0;1.1321,-2.1811,0;2.6088,.8144,0;2.0847,-2.4853,0;.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;2.2568,-3.59,0;1.6284,-3.9142,0;1.3042,-3.2858,0;
Duplicates	CHEMBL5195347
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195347.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195347.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195347.sdf