CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1749 (392)

Formula C₁₆H₁₀O₅

MW 282.25

InChIKey KLYHONUCJQKOKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.7371

PSA 64.99

MR 73.9055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.31928

PM7_Total_Energy_ev -3574.0765

PM7_Electronic_Energy_ev -22858.89336

PM7_Dipole_Debye 2.65027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 284.35

PM7_COSMO_Volue_cubic_ang 302.65

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 3.317024974120083

OPENEYE_Name (7~{Z})-7-benzylidene-4-hydroxy-furo[2,3-g][1,3]benzodioxol-8-one

SMILES c1ccc(cc1)C=C2C(=O)c3c(cc(c4c3OCO4)O)O2

Canonical_SMILES O=C1/C(=C/c2ccccc2)/Oc2c1c1OCOc1c(c2)O

InChI 1/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2

InChI_3D 1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6-

AuxInfo 1/0/N:1,2,3,4,5,15,6,16,8,12,9,14,7,13,11,10,21,17,20,19,18/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;d7;s10;s6d11;s7;s13;s8w14;;d13;s9s14;s10s16;s11s16;s12;s1;s2;s3;s4;s5;s6;s15;s16;s16;s21;/rC:-3.4779,.9884,0;-2.6157,1.4951,0;-3.476,-.0116,0;-1.7428,.9967,0;-2.6031,-.51,0;1.584,2.0818,0;1.5812,.3442,0;-1.732,-.0084,0;1.077,1.2078,0;2.5895,.3345,0;3.0937,1.2078,0;2.5923,2.0818,0;.9156,-.4022,0;;-.8636,-.5042,0;4.1854,-.0047,0;1.1283,-1.3793,0;.0999,.9951,0;3.2641,-.4148,0;4.0799,.9981,0;3.0935,2.9471,0;-3.9121,1.2364,0;-2.6189,1.9951,0;-3.9082,-.263,0;-1.3118,1.2501,0;-2.6021,-1.01,0;1.3344,2.5151,0;-.8612,-1.0042,0;4.6745,.0993,0;4.3399,-.4802,0;2.8441,3.3805,0;

Duplicates ChEBI1749

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1749.sdf

Formula	C₁₆H₁₀O₅
MW	282.25
InChIKey	KLYHONUCJQKOKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.7371
PSA	64.99
MR	73.9055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.31928
PM7_Total_Energy_ev	-3574.0765
PM7_Electronic_Energy_ev	-22858.89336
PM7_Dipole_Debye	2.65027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	284.35
PM7_COSMO_Volue_cubic_ang	302.65
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	3.317024974120083
OPENEYE_Name	(7~{Z})-7-benzylidene-4-hydroxy-furo[2,3-g][1,3]benzodioxol-8-one
SMILES	c1ccc(cc1)C=C2C(=O)c3c(cc(c4c3OCO4)O)O2
Canonical_SMILES	O=C1/C(=C/c2ccccc2)/Oc2c1c1OCOc1c(c2)O
InChI	1/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2
InChI_3D	1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6-
AuxInfo	1/0/N:1,2,3,4,5,15,6,16,8,12,9,14,7,13,11,10,21,17,20,19,18/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;d7;s10;s6d11;s7;s13;s8w14;;d13;s9s14;s10s16;s11s16;s12;s1;s2;s3;s4;s5;s6;s15;s16;s16;s21;/rC:-3.4779,.9884,0;-2.6157,1.4951,0;-3.476,-.0116,0;-1.7428,.9967,0;-2.6031,-.51,0;1.584,2.0818,0;1.5812,.3442,0;-1.732,-.0084,0;1.077,1.2078,0;2.5895,.3345,0;3.0937,1.2078,0;2.5923,2.0818,0;.9156,-.4022,0;;-.8636,-.5042,0;4.1854,-.0047,0;1.1283,-1.3793,0;.0999,.9951,0;3.2641,-.4148,0;4.0799,.9981,0;3.0935,2.9471,0;-3.9121,1.2364,0;-2.6189,1.9951,0;-3.9082,-.263,0;-1.3118,1.2501,0;-2.6021,-1.01,0;1.3344,2.5151,0;-.8612,-1.0042,0;4.6745,.0993,0;4.3399,-.4802,0;2.8441,3.3805,0;
Duplicates	ChEBI1749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1749.sdf