CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8602 (3854)

Formula C₁₆H₁₀O₅

MW 282.25

InChIKey KNJNBKINYHZUGC-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 2.05

logP 2.8943

PSA 68.9

MR 76.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.63923

PM7_Total_Energy_ev -3574.86515

PM7_Electronic_Energy_ev -22675.92879

PM7_Dipole_Debye 1.87737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 279.29

PM7_COSMO_Volue_cubic_ang 301.38

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.9086624498997997

OPENEYE_Name 3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromen-4-one

SMILES c1cc2c(cc1c3coc4cc(ccc4c3=O)O)OCO2

Canonical_SMILES Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2

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

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

AuxInfo 1/0/N:1,4,2,3,5,6,13,16,7,12,8,14,9,11,10,15,21,17,18,19,20/rA:31nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s6d8;s4d6;;s7d13;s8s14;;d15;s11s13;s9s16;s10s16;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s21;/rC:5.2139,-.0066,0;.868,-.4978,0;6.0857,-.5079,0;;4.3395,-1.5066,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;6.0757,-1.5135,0;5.2015,-2.0135,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.408,-3.1088,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.8212,-2.1905,0;5.4068,-2.9995,0;-.8675,1.5031,0;5.2145,.4934,0;.8677,-.9978,0;6.5197,-.2597,0;-.4327,-.2506,0;3.9053,-1.7546,0;.8678,2.0138,0;3.911,1.2524,0;6.8829,-3.2653,0;6.3021,-3.5975,0;-1.2998,1.2518,0;

Duplicates ChEBI8602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8602.sdf

Formula	C₁₆H₁₀O₅
MW	282.25
InChIKey	KNJNBKINYHZUGC-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	2.05
logP	2.8943
PSA	68.9
MR	76.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.63923
PM7_Total_Energy_ev	-3574.86515
PM7_Electronic_Energy_ev	-22675.92879
PM7_Dipole_Debye	1.87737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	279.29
PM7_COSMO_Volue_cubic_ang	301.38
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.9086624498997997
OPENEYE_Name	3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromen-4-one
SMILES	c1cc2c(cc1c3coc4cc(ccc4c3=O)O)OCO2
Canonical_SMILES	Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2
InChI	1/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
InChI_3D	1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
AuxInfo	1/0/N:1,4,2,3,5,6,13,16,7,12,8,14,9,11,10,15,21,17,18,19,20/rA:31nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s6d8;s4d6;;s7d13;s8s14;;d15;s11s13;s9s16;s10s16;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s21;/rC:5.2139,-.0066,0;.868,-.4978,0;6.0857,-.5079,0;;4.3395,-1.5066,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;6.0757,-1.5135,0;5.2015,-2.0135,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.408,-3.1088,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.8212,-2.1905,0;5.4068,-2.9995,0;-.8675,1.5031,0;5.2145,.4934,0;.8677,-.9978,0;6.5197,-.2597,0;-.4327,-.2506,0;3.9053,-1.7546,0;.8678,2.0138,0;3.911,1.2524,0;6.8829,-3.2653,0;6.3021,-3.5975,0;-1.2998,1.2518,0;
Duplicates	ChEBI8602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8602.sdf