CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183361_t1 (98174)

Formula C₁₀H₉NO₂S

MW 207.25

InChIKey DFTXUNDHAZAJAM-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 0.5769

PSA 74.24

MR 56.9527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.20608

PM7_Total_Energy_ev -2301.92405

PM7_Electronic_Energy_ev -12793.7141

PM7_Dipole_Debye 4.40684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 225.33

PM7_COSMO_Volue_cubic_ang 238.13

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.187868731950643

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

SMILES c1csc(c1C)C=c2c(=O)oc(=C)[nH]2

Canonical_SMILES Cc1ccsc1/C=c/1[nH]c(=C)oc1=O

InChI 1/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5,11H,2H2,1H3

InChI_3D 1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5,11H,2H2,1H3/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;d7;s5s7;d6;s6s7;s2s4;s1;s2;s8;s9;s9;s9;s10;s10;s11;/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;2.3692,1.7486,0;2.6357,.9246,0;1.2948,-.4048,0;

Duplicates ChEBI183361_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t1.sdf

Formula	C₁₀H₉NO₂S
MW	207.25
InChIKey	DFTXUNDHAZAJAM-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	0.5769
PSA	74.24
MR	56.9527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.20608
PM7_Total_Energy_ev	-2301.92405
PM7_Electronic_Energy_ev	-12793.7141
PM7_Dipole_Debye	4.40684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	225.33
PM7_COSMO_Volue_cubic_ang	238.13
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.187868731950643
OPENEYE_Name	(4~{Z})-2-methylene-4-[(3-methyl-2-thienyl)methylene]oxazolidin-5-one
SMILES	c1csc(c1C)C=c2c(=O)oc(=C)[nH]2
Canonical_SMILES	Cc1ccsc1/C=c/1[nH]c(=C)oc1=O
InChI	1/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5,11H,2H2,1H3
InChI_3D	1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5,11H,2H2,1H3/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;d7;s5s7;d6;s6s7;s2s4;s1;s2;s8;s9;s9;s9;s10;s10;s11;/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;2.3692,1.7486,0;2.6357,.9246,0;1.2948,-.4048,0;
Duplicates	ChEBI183361_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183361_t1.sdf