CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9656 (4431)

Formula C₁₃H₁₄O₂

MW 202.25

InChIKey UVYUUQGGBNKRFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 2.28

logP 2.7688

PSA 26.3

MR 59.9275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.99324

PM7_Total_Energy_ev -2375.78581

PM7_Electronic_Energy_ev -14341.32627

PM7_Dipole_Debye 4.48353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 243.06

PM7_COSMO_Volue_cubic_ang 257.19

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.776

PM7_Global_Hardness_ev 4.388

PM7_Global_Softness_ev 0.22789425706472197

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.097

PM7_Electrophilicity_ev 2.6924932771194166

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

SMILES c1cc2c(cc1C(=O)C)CC(O2)C(=C)C

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

InChI 1/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3

InChI_3D 1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1

AuxInfo 1/0/N:7,13,12,1,2,3,10,9,8,4,5,6,11,14,15/rA:29cCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;d7;s5;s9s10;s8;s9;d8;s6s11;s1;s2;s3;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;5.5373,1.3644,0;-.8653,-.5013,0;4.5862,1.6734,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;4.3782,2.6515,0;-1.732,-.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.9088,1.699,0;5.6413,.8754,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;

Duplicates ChEBI9656

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9656.sdf

Formula	C₁₃H₁₄O₂
MW	202.25
InChIKey	UVYUUQGGBNKRFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	2.28
logP	2.7688
PSA	26.3
MR	59.9275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.99324
PM7_Total_Energy_ev	-2375.78581
PM7_Electronic_Energy_ev	-14341.32627
PM7_Dipole_Debye	4.48353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	243.06
PM7_COSMO_Volue_cubic_ang	257.19
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.776
PM7_Global_Hardness_ev	4.388
PM7_Global_Softness_ev	0.22789425706472197
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.097
PM7_Electrophilicity_ev	2.6924932771194166
OPENEYE_Name	1-[(2~{R})-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)CC(O2)C(=C)C
Canonical_SMILES	CC(=C)[C@H]1Cc2c(O1)ccc(c2)C(=O)C
InChI	1/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3
InChI_3D	1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
AuxInfo	1/0/N:7,13,12,1,2,3,10,9,8,4,5,6,11,14,15/rA:29cCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;d7;s5;s9s10;s8;s9;d8;s6s11;s1;s2;s3;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;5.5373,1.3644,0;-.8653,-.5013,0;4.5862,1.6734,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;4.3782,2.6515,0;-1.732,-.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.9088,1.699,0;5.6413,.8754,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;
Duplicates	ChEBI9656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9656.sdf