CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8876 (3976)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey SOEDEYVDCDYMMH-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 -0.84

logP 1.988

PSA 131.36

MR 78.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.20162

PM7_Total_Energy_ev -4043.28892

PM7_Electronic_Energy_ev -25856.90723

PM7_Dipole_Debye 4.30039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 290.48

PM7_COSMO_Volue_cubic_ang 311.36

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.325259911894273

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

SMILES c1cc(cc2c1c(=O)c(c(o2)c3cc(c(c(c3)O)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O

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

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

AuxInfo 1/0/N:2,1,3,4,5,7,9,6,10,11,8,14,12,15,13,18,19,20,16,21,22,17/E:(3,4)(9,10)(17,18)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s7;s6;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:.868,-.4978,0;;4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;0,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-1.2998,1.2518,0;4.7819,4.2517,0;7.3774,1.2405,0;6.9563,3.5005,0;4.3394,-1.0059,0;

Duplicates ChEBI8876

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8876.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	SOEDEYVDCDYMMH-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	-0.84
logP	1.988
PSA	131.36
MR	78.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.20162
PM7_Total_Energy_ev	-4043.28892
PM7_Electronic_Energy_ev	-25856.90723
PM7_Dipole_Debye	4.30039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	290.48
PM7_COSMO_Volue_cubic_ang	311.36
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.325259911894273
OPENEYE_Name	3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(c(o2)c3cc(c(c(c3)O)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
InChI	1/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
InChI_3D	1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
AuxInfo	1/0/N:2,1,3,4,5,7,9,6,10,11,8,14,12,15,13,18,19,20,16,21,22,17/E:(3,4)(9,10)(17,18)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s7;s6;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:.868,-.4978,0;;4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;0,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-1.2998,1.2518,0;4.7819,4.2517,0;7.3774,1.2405,0;6.9563,3.5005,0;4.3394,-1.0059,0;
Duplicates	ChEBI8876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8876.sdf