CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2202 (493)

Formula C₁₃H₁₄O₃

MW 218.25

InChIKey FHJSLVLVJPGFRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.4744

PSA 46.53

MR 61.9505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.84092

PM7_Total_Energy_ev -2671.22471

PM7_Electronic_Energy_ev -16325.59151

PM7_Dipole_Debye 3.46846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 250.29

PM7_COSMO_Volue_cubic_ang 267.37

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.6269163636363637

OPENEYE_Name 1-[(2~{R})-6-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone

SMILES c1c(c(cc2c1CC(O2)C(=C)C)O)C(=O)C

Canonical_SMILES CC(=C)[C@H]1Cc2c(O1)cc(c(c2)C(=O)C)O

InChI 1/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3

InChI_3D 1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1

AuxInfo 1/0/N:7,13,12,1,10,2,9,8,4,3,6,11,5,14,16,15/rA:30cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;d7;s4;s9s10;s8;s9;d8;s5s11;s6;s1;s2;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.868,-.4978,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.8209,2.1496,0;-.8653,-.5013,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,-.0025,0;4.98,.8626,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;4.1924,2.4842,0;3.3454,2.3041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.8255,.387,0;5.1344,1.3381,0;5.4555,.7081,0;-.869,2.0032,0;

Duplicates ChEBI2202

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2202.sdf

Formula	C₁₃H₁₄O₃
MW	218.25
InChIKey	FHJSLVLVJPGFRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.4744
PSA	46.53
MR	61.9505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.84092
PM7_Total_Energy_ev	-2671.22471
PM7_Electronic_Energy_ev	-16325.59151
PM7_Dipole_Debye	3.46846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	250.29
PM7_COSMO_Volue_cubic_ang	267.37
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.6269163636363637
OPENEYE_Name	1-[(2~{R})-6-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
SMILES	c1c(c(cc2c1CC(O2)C(=C)C)O)C(=O)C
Canonical_SMILES	CC(=C)[C@H]1Cc2c(O1)cc(c(c2)C(=O)C)O
InChI	1/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3
InChI_3D	1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1
AuxInfo	1/0/N:7,13,12,1,10,2,9,8,4,3,6,11,5,14,16,15/rA:30cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;d7;s4;s9s10;s8;s9;d8;s5s11;s6;s1;s2;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.868,-.4978,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.8209,2.1496,0;-.8653,-.5013,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,-.0025,0;4.98,.8626,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;4.1924,2.4842,0;3.3454,2.3041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.8255,.387,0;5.1344,1.3381,0;5.4555,.7081,0;-.869,2.0032,0;
Duplicates	ChEBI2202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2202.sdf