CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183361_t0 (98173)

Formula C₁₀H₉NO₂S

MW 207.25

InChIKey AXLPLQOMVAFLKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 1.8082

PSA 66.9

MR 59.979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.3114

PM7_Total_Energy_ev -2301.93702

PM7_Electronic_Energy_ev -12756.55259

PM7_Dipole_Debye 2.89924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 224.8

PM7_COSMO_Volue_cubic_ang 235.79

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.520061119873817

OPENEYE_Name (4~{Z})-2-methyl-4-[(3-methyl-2-thienyl)methylene]oxazol-5-one

SMILES c1csc(c1C)C=C2C(=O)OC(=N2)C

Canonical_SMILES CC1=N/C(=Cc2sccc2C)/C(=O)O1

InChI 1/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3

InChI_3D 1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3/b8-5-

AuxInfo 1/0/N:9,10,1,2,8,3,7,5,4,6,11,12,13,14/rA:23nCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;d3;;s5;;s4w5;s3;s7;s5d7;d6;s6s7;s2s4;s1;s2;s8;s9;s9;s9;s10;s10;s10;/rC:-3.1701,-1.0379,0;-3.0631,-.0437,0;-2.2552,-1.4451,0;-1.5832,-.7024,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.0484,-2.4235,0;2.2646,1.2597,0;1.0014,0,0;-1.2577,1.2606,0;.5007,1.5426,0;-2.0853,.1678,0;-3.6034,-1.2873,0;-3.4348,.2907,0;-.3861,-1.2653,0;-1.5592,-2.3201,0;-2.5375,-2.5269,0;-1.945,-2.9127,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;

Duplicates ChEBI183361_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t0.sdf

Formula	C₁₀H₉NO₂S
MW	207.25
InChIKey	AXLPLQOMVAFLKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	1.8082
PSA	66.9
MR	59.979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.3114
PM7_Total_Energy_ev	-2301.93702
PM7_Electronic_Energy_ev	-12756.55259
PM7_Dipole_Debye	2.89924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	224.8
PM7_COSMO_Volue_cubic_ang	235.79
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.520061119873817
OPENEYE_Name	(4~{Z})-2-methyl-4-[(3-methyl-2-thienyl)methylene]oxazol-5-one
SMILES	c1csc(c1C)C=C2C(=O)OC(=N2)C
Canonical_SMILES	CC1=N/C(=Cc2sccc2C)/C(=O)O1
InChI	1/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3
InChI_3D	1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3/b8-5-
AuxInfo	1/0/N:9,10,1,2,8,3,7,5,4,6,11,12,13,14/rA:23nCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;d3;;s5;;s4w5;s3;s7;s5d7;d6;s6s7;s2s4;s1;s2;s8;s9;s9;s9;s10;s10;s10;/rC:-3.1701,-1.0379,0;-3.0631,-.0437,0;-2.2552,-1.4451,0;-1.5832,-.7024,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.0484,-2.4235,0;2.2646,1.2597,0;1.0014,0,0;-1.2577,1.2606,0;.5007,1.5426,0;-2.0853,.1678,0;-3.6034,-1.2873,0;-3.4348,.2907,0;-.3861,-1.2653,0;-1.5592,-2.3201,0;-2.5375,-2.5269,0;-1.945,-2.9127,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;
Duplicates	ChEBI183361_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t0.sdf