CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36439 (11836)

Formula C₅H₆O₂

MW 98.1

InChIKey SIFBVNDLLGPEKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 0.8371

PSA 26.3

MR 24.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.79879

PM7_Total_Energy_ev -1285.24385

PM7_Electronic_Energy_ev -5007.98678

PM7_Dipole_Debye 4.21368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 130.53

PM7_COSMO_Volue_cubic_ang 118.57

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 10.409

PM7_Global_Hardness_ev 5.2045

PM7_Global_Softness_ev 0.19214141608223653

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.301125

PM7_Electrophilicity_ev 2.3439965654721875

OPENEYE_Name 5-methylenetetrahydrofuran-2-one

SMILES C1(=C)CCC(=O)O1

Canonical_SMILES C=C1CCC(=O)O1

InChI 1/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2

InChI_3D 1S/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2

AuxInfo 1/0/N:3,4,5,1,2,6,7/rA:13nCCCCCOOHHHHHH/rB:;d1;s1;s2s4;d2;s1s2;s3;s3;s4;s4;s5;s5;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-1.6291,.9257,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI36439

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36439.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	SIFBVNDLLGPEKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	0.8371
PSA	26.3
MR	24.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.79879
PM7_Total_Energy_ev	-1285.24385
PM7_Electronic_Energy_ev	-5007.98678
PM7_Dipole_Debye	4.21368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	130.53
PM7_COSMO_Volue_cubic_ang	118.57
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	10.409
PM7_Global_Hardness_ev	5.2045
PM7_Global_Softness_ev	0.19214141608223653
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.301125
PM7_Electrophilicity_ev	2.3439965654721875
OPENEYE_Name	5-methylenetetrahydrofuran-2-one
SMILES	C1(=C)CCC(=O)O1
Canonical_SMILES	C=C1CCC(=O)O1
InChI	1/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2
InChI_3D	1S/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2
AuxInfo	1/0/N:3,4,5,1,2,6,7/rA:13nCCCCCOOHHHHHH/rB:;d1;s1;s2s4;d2;s1s2;s3;s3;s4;s4;s5;s5;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-1.6291,.9257,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI36439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36439.sdf