CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178725 (94825)

Formula C₃H₄O₃

MW 88.06

InChIKey KMTRUDSVKNLOMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

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 -0.01

logP 0.1532

PSA 35.53

MR 17.18

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.62371

PM7_Total_Energy_ev -1307.98978

PM7_Electronic_Energy_ev -4479.43836

PM7_Dipole_Debye 5.14395

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.454

PM7_LUMO_Energy_ev 0.638

PM7_COSMO_Area_square_ang 107.66

PM7_COSMO_Volue_cubic_ang 92.42

PM7_Electron_Affinity_ev -0.638

PM7_Ionization_Energy_ev 11.454

PM7_Energy_Gap_ev 12.092

PM7_Global_Hardness_ev 6.046

PM7_Global_Softness_ev 0.16539861065167052

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -1.5115

PM7_Electrophilicity_ev 2.418662256037049

OPENEYE_Name 1,3-dioxolan-2-one

SMILES C1(=O)OCCO1

Canonical_SMILES O=C1OCCO1

InChI 1/C3H4O3/c4-3-5-1-2-6-3/h1-2H2

InChI_3D 1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2

AuxInfo 1/0/N:2,3,1,4,5,6/E:(1,2)(5,6)/rA:10nCCCOOOHHHH/rB:;s2;d1;s1s2;s1s3;s2;s2;s3;s3;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;

Duplicates ChEBI178725

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178725.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	KMTRUDSVKNLOMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
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	-0.01
logP	0.1532
PSA	35.53
MR	17.18
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.62371
PM7_Total_Energy_ev	-1307.98978
PM7_Electronic_Energy_ev	-4479.43836
PM7_Dipole_Debye	5.14395
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.454
PM7_LUMO_Energy_ev	0.638
PM7_COSMO_Area_square_ang	107.66
PM7_COSMO_Volue_cubic_ang	92.42
PM7_Electron_Affinity_ev	-0.638
PM7_Ionization_Energy_ev	11.454
PM7_Energy_Gap_ev	12.092
PM7_Global_Hardness_ev	6.046
PM7_Global_Softness_ev	0.16539861065167052
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-1.5115
PM7_Electrophilicity_ev	2.418662256037049
OPENEYE_Name	1,3-dioxolan-2-one
SMILES	C1(=O)OCCO1
Canonical_SMILES	O=C1OCCO1
InChI	1/C3H4O3/c4-3-5-1-2-6-3/h1-2H2
InChI_3D	1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2
AuxInfo	1/0/N:2,3,1,4,5,6/E:(1,2)(5,6)/rA:10nCCCOOOHHHH/rB:;s2;d1;s1s2;s1s3;s2;s2;s3;s3;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;
Duplicates	ChEBI178725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178725.sdf