CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16400 (5619)

Formula C₁₅H₁₀O₈

MW 318.24

InChIKey YRRAGUMVDQQZIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.38

logP 1.6936

PSA 151.59

MR 80.058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.38355

PM7_Total_Energy_ev -4338.57882

PM7_Electronic_Energy_ev -28458.2802

PM7_Dipole_Debye 2.41683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 294.75

PM7_COSMO_Volue_cubic_ang 321.76

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.4201805116033754

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)O)O)O

Canonical_SMILES Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O

InChI 1/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H

InChI_3D 1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H

AuxInfo 1/0/N:1,2,3,4,5,8,9,10,11,6,12,14,15,13,7,18,19,20,21,22,16,23,17/rA:33nCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;d14;s7s13;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;4.3394,-1.0059,0;

Duplicates ChEBI16400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16400.sdf

Formula	C₁₅H₁₀O₈
MW	318.24
InChIKey	YRRAGUMVDQQZIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.38
logP	1.6936
PSA	151.59
MR	80.058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.38355
PM7_Total_Energy_ev	-4338.57882
PM7_Electronic_Energy_ev	-28458.2802
PM7_Dipole_Debye	2.41683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	294.75
PM7_COSMO_Volue_cubic_ang	321.76
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.4201805116033754
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O
InChI	1/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
InChI_3D	1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
AuxInfo	1/0/N:1,2,3,4,5,8,9,10,11,6,12,14,15,13,7,18,19,20,21,22,16,23,17/rA:33nCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;d14;s7s13;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;4.3394,-1.0059,0;
Duplicates	ChEBI16400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16400.sdf