CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8695 (3906)

Formula C₁₅H₁₀O₈

MW 318.24

InChIKey ZVOLCUVKHLEPEV-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 -1.16

logP 1.6936

PSA 151.59

MR 80.058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.92154

PM7_Total_Energy_ev -4338.5257

PM7_Electronic_Energy_ev -28244.79105

PM7_Dipole_Debye 3.62963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 297.01

PM7_COSMO_Volue_cubic_ang 320.79

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.477553438357955

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,8,9,10,7,6,12,11,14,15,13,18,19,20,22,21,16,23,17/rA:33nCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;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;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;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;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.3394,-1.0059,0;

Duplicates ChEBI8695

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8695.sdf

Formula	C₁₅H₁₀O₈
MW	318.24
InChIKey	ZVOLCUVKHLEPEV-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	-1.16
logP	1.6936
PSA	151.59
MR	80.058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.92154
PM7_Total_Energy_ev	-4338.5257
PM7_Electronic_Energy_ev	-28244.79105
PM7_Dipole_Debye	3.62963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	297.01
PM7_COSMO_Volue_cubic_ang	320.79
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.477553438357955
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O
InChI	1/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
InChI_3D	1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
AuxInfo	1/0/N:1,2,3,4,5,8,9,10,7,6,12,11,14,15,13,18,19,20,22,21,16,23,17/rA:33nCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;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;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;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;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.3394,-1.0059,0;
Duplicates	ChEBI8695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8695.sdf