CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI507499 (108762)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey ARSRJFRKVXALTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 1.988

PSA 131.36

MR 78.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.31394

PM7_Total_Energy_ev -4043.82545

PM7_Electronic_Energy_ev -25653.54815

PM7_Dipole_Debye 1.4062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 289.96

PM7_COSMO_Volue_cubic_ang 310.58

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.498694265143992

OPENEYE_Name 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1O)O)O)c2cc(=O)c3c(o2)cc(cc3O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O

InChI 1/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

InChI_3D 1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

AuxInfo 1/0/N:1,2,4,3,13,5,10,11,15,8,9,14,7,6,12,20,21,16,18,19,22,17/E:(1,2)(10,11)(19,20)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;d15;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates ChEBI507499

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000507250-0000507499/ChEBI507499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000507250-0000507499/ChEBI507499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000507250-0000507499/ChEBI507499.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	ARSRJFRKVXALTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	1.988
PSA	131.36
MR	78.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.31394
PM7_Total_Energy_ev	-4043.82545
PM7_Electronic_Energy_ev	-25653.54815
PM7_Dipole_Debye	1.4062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	289.96
PM7_COSMO_Volue_cubic_ang	310.58
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.498694265143992
OPENEYE_Name	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2cc(=O)c3c(o2)cc(cc3O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O
InChI	1/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
InChI_3D	1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
AuxInfo	1/0/N:1,2,4,3,13,5,10,11,15,8,9,14,7,6,12,20,21,16,18,19,22,17/E:(1,2)(10,11)(19,20)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;d15;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	ChEBI507499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000507250-0000507499/ChEBI507499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000507250-0000507499/ChEBI507499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000507250-0000507499/ChEBI507499.sdf