CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194599 (107772)

Formula C₁₁H₁₀O₃

MW 190.2

InChIKey MUUMFANQVPWPFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

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 1.85

logP 2.644

PSA 39.44

MR 52.9005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.87705

PM7_Total_Energy_ev -2370.50891

PM7_Electronic_Energy_ev -13051.88217

PM7_Dipole_Debye 4.66124

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 219.99

PM7_COSMO_Volue_cubic_ang 222.57

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.0738392518040256

OPENEYE_Name 1-(7-methoxybenzofuran-2-yl)ethanone

SMILES c1cc2cc(oc2c(c1)OC)C(=O)C

Canonical_SMILES COc1cccc2c1oc(c2)C(=O)C

InChI 1/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3

InChI_3D 1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,9,5,7,8,6,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;s9;;d9;s6s8;s7s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;1.734,3.0138,0;4.7857,1.3684,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;

Duplicates ChEBI194599

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194599.sdf

Formula	C₁₁H₁₀O₃
MW	190.2
InChIKey	MUUMFANQVPWPFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
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	1.85
logP	2.644
PSA	39.44
MR	52.9005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.87705
PM7_Total_Energy_ev	-2370.50891
PM7_Electronic_Energy_ev	-13051.88217
PM7_Dipole_Debye	4.66124
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	219.99
PM7_COSMO_Volue_cubic_ang	222.57
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.0738392518040256
OPENEYE_Name	1-(7-methoxybenzofuran-2-yl)ethanone
SMILES	c1cc2cc(oc2c(c1)OC)C(=O)C
Canonical_SMILES	COc1cccc2c1oc(c2)C(=O)C
InChI	1/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3
InChI_3D	1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,9,5,7,8,6,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;s9;;d9;s6s8;s7s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;1.734,3.0138,0;4.7857,1.3684,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;
Duplicates	ChEBI194599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194599.sdf