CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192673 (106243)

Formula C₁₀H₈O₄S

MW 224.23

InChIKey JFFGMXVRZVMCDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.2773

PSA 72.73

MR 55.578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.14552

PM7_Total_Energy_ev -2693.47017

PM7_Electronic_Energy_ev -14932.78812

PM7_Dipole_Debye 6.68946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.246

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 220.75

PM7_COSMO_Volue_cubic_ang 231.67

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 10.246

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -6.0175

PM7_Electronigativity_ev 6.0175

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 4.281696375783374

OPENEYE_Name 3-methylsulfonylchromen-2-one

SMILES c1ccc2c(c1)cc(c(=O)o2)S(=O)(=O)C

Canonical_SMILES O=c1oc2ccccc2cc1S(=O)(=O)C

InChI 1/C10H8O4S/c1-15(12,13)9-6-7-4-2-3-5-8(7)14-10(9)11/h2-6H,1H3

InChI_3D 1S/C10H8O4S/c1-15(12,13)9-6-7-4-2-3-5-8(7)14-10(9)11/h2-6H,1H3

AuxInfo 1/0/N:10,1,2,3,4,7,5,6,8,9,11,12,13,14,15/E:(12,13)/CRV:15.6/rA:23nCCCCCCCCCCOOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;d9;;;s6s9;s8s10d12d13;s1;s2;s3;s4;s7;s10;s10;s10;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2055,-1.0082,0;4.3446,1.5014,0;3.8385,-1.3706,0;4.8431,.3588,0;2.6052,1.5109,0;4.3408,-.5059,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;4.9543,-1.4406,0;5.4566,-.5759,0;5.6378,-1.2594,0;

Duplicates ChEBI192673

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192673.sdf

Formula	C₁₀H₈O₄S
MW	224.23
InChIKey	JFFGMXVRZVMCDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.2773
PSA	72.73
MR	55.578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.14552
PM7_Total_Energy_ev	-2693.47017
PM7_Electronic_Energy_ev	-14932.78812
PM7_Dipole_Debye	6.68946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.246
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	220.75
PM7_COSMO_Volue_cubic_ang	231.67
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	10.246
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-6.0175
PM7_Electronigativity_ev	6.0175
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	4.281696375783374
OPENEYE_Name	3-methylsulfonylchromen-2-one
SMILES	c1ccc2c(c1)cc(c(=O)o2)S(=O)(=O)C
Canonical_SMILES	O=c1oc2ccccc2cc1S(=O)(=O)C
InChI	1/C10H8O4S/c1-15(12,13)9-6-7-4-2-3-5-8(7)14-10(9)11/h2-6H,1H3
InChI_3D	1S/C10H8O4S/c1-15(12,13)9-6-7-4-2-3-5-8(7)14-10(9)11/h2-6H,1H3
AuxInfo	1/0/N:10,1,2,3,4,7,5,6,8,9,11,12,13,14,15/E:(12,13)/CRV:15.6/rA:23nCCCCCCCCCCOOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;d9;;;s6s9;s8s10d12d13;s1;s2;s3;s4;s7;s10;s10;s10;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2055,-1.0082,0;4.3446,1.5014,0;3.8385,-1.3706,0;4.8431,.3588,0;2.6052,1.5109,0;4.3408,-.5059,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;4.9543,-1.4406,0;5.4566,-.5759,0;5.6378,-1.2594,0;
Duplicates	ChEBI192673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192673.sdf