CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2222 (501)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey XFSSPJGVPRWHLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

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 2.79

logP 3.6771

PSA 39.44

MR 67.7985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.67685

PM7_Total_Energy_ev -2792.69161

PM7_Electronic_Energy_ev -17422.14407

PM7_Dipole_Debye 5.09722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 265.43

PM7_COSMO_Volue_cubic_ang 282.42

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 2.972189566704675

OPENEYE_Name 1-(2-isopropenyl-6-methoxy-benzofuran-5-yl)ethanone

SMILES c1c2cc(oc2cc(c1C(=O)C)OC)C(=C)C

Canonical_SMILES COc1cc2oc(cc2cc1C(=O)C)C(=C)C

InChI 1/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3

InChI_3D 1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3

AuxInfo 1/0/N:9,13,12,14,1,2,3,11,10,4,5,8,6,7,15,17,16/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1;d3s4;s3d5;d2;;s5;s8d9;s10;s11;;d10;s6s8;s7s14;s1;s2;s3;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8653,-.5013,0;4.2858,.5024,0;-1.732,-.0025,0;4.7859,-.3636,0;-.8705,2.5032,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;4.5357,1.8014,0;5.2857,1.3684,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3705,2.5047,0;

Duplicates ChEBI2222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2222.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	XFSSPJGVPRWHLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
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	2.79
logP	3.6771
PSA	39.44
MR	67.7985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.67685
PM7_Total_Energy_ev	-2792.69161
PM7_Electronic_Energy_ev	-17422.14407
PM7_Dipole_Debye	5.09722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	265.43
PM7_COSMO_Volue_cubic_ang	282.42
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	2.972189566704675
OPENEYE_Name	1-(2-isopropenyl-6-methoxy-benzofuran-5-yl)ethanone
SMILES	c1c2cc(oc2cc(c1C(=O)C)OC)C(=C)C
Canonical_SMILES	COc1cc2oc(cc2cc1C(=O)C)C(=C)C
InChI	1/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3
InChI_3D	1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3
AuxInfo	1/0/N:9,13,12,14,1,2,3,11,10,4,5,8,6,7,15,17,16/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1;d3s4;s3d5;d2;;s5;s8d9;s10;s11;;d10;s6s8;s7s14;s1;s2;s3;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8653,-.5013,0;4.2858,.5024,0;-1.732,-.0025,0;4.7859,-.3636,0;-.8705,2.5032,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;4.5357,1.8014,0;5.2857,1.3684,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3705,2.5047,0;
Duplicates	ChEBI2222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2222.sdf