CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34559 (11065)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey RFRXIWQYSOIBDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 3.33

logP 3.9318

PSA 50.44

MR 77.8845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.16509

PM7_Total_Energy_ev -3162.04205

PM7_Electronic_Energy_ev -21520.10837

PM7_Dipole_Debye 3.52271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 283.53

PM7_COSMO_Volue_cubic_ang 316.67

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.789472404692082

OPENEYE_Name (2-ethylbenzofuran-3-yl)-(4-hydroxyphenyl)methanone

SMILES c1ccc2c(c1)c(c(o2)CC)C(=O)c3ccc(cc3)O

Canonical_SMILES CCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2

InChI 1/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3

InChI_3D 1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3

AuxInfo 1/0/N:16,17,1,2,3,6,4,5,7,8,10,13,9,14,12,11,15,20,18,19/E:(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;s14s16;d15;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;2.8771,-3.6702,0;1.5878,-2.5092,0;.868,1.5138,0;2.2044,-4.4172,0;.9151,-3.2562,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;4.2858,.5024,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5509,-4.9571,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.3663,-3.7735,0;1.434,-2.0334,0;.868,2.0138,0;2.3603,-4.8922,0;.4264,-3.1507,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,1.0024,0;4.2858,.0024,0;.7054,-5.4326,0;

Duplicates ChEBI34559

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34559.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	RFRXIWQYSOIBDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	3.33
logP	3.9318
PSA	50.44
MR	77.8845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.16509
PM7_Total_Energy_ev	-3162.04205
PM7_Electronic_Energy_ev	-21520.10837
PM7_Dipole_Debye	3.52271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	283.53
PM7_COSMO_Volue_cubic_ang	316.67
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.789472404692082
OPENEYE_Name	(2-ethylbenzofuran-3-yl)-(4-hydroxyphenyl)methanone
SMILES	c1ccc2c(c1)c(c(o2)CC)C(=O)c3ccc(cc3)O
Canonical_SMILES	CCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2
InChI	1/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3
InChI_3D	1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3
AuxInfo	1/0/N:16,17,1,2,3,6,4,5,7,8,10,13,9,14,12,11,15,20,18,19/E:(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;s14s16;d15;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;2.8771,-3.6702,0;1.5878,-2.5092,0;.868,1.5138,0;2.2044,-4.4172,0;.9151,-3.2562,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;4.2858,.5024,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5509,-4.9571,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.3663,-3.7735,0;1.434,-2.0334,0;.868,2.0138,0;2.3603,-4.8922,0;.4264,-3.1507,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,1.0024,0;4.2858,.0024,0;.7054,-5.4326,0;
Duplicates	ChEBI34559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34559.sdf