CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2197 (491)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey VYAKIUWQLHRZGK-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 -0.28

logP 1.988

PSA 131.36

MR 78.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.11875

PM7_Total_Energy_ev -4043.42618

PM7_Electronic_Energy_ev -25692.82051

PM7_Dipole_Debye 5.57869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 290.05

PM7_COSMO_Volue_cubic_ang 311.5

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 3.3576051492440886

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O

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

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

AuxInfo 1/0/N:1,2,3,13,4,5,8,9,15,10,14,7,6,12,11,18,19,16,20,22,21,17/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;d15;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;/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;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;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;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI2197

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2197.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	VYAKIUWQLHRZGK-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	-0.28
logP	1.988
PSA	131.36
MR	78.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.11875
PM7_Total_Energy_ev	-4043.42618
PM7_Electronic_Energy_ev	-25692.82051
PM7_Dipole_Debye	5.57869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	290.05
PM7_COSMO_Volue_cubic_ang	311.5
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	3.3576051492440886
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O
InChI	1/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H
InChI_3D	1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H
AuxInfo	1/0/N:1,2,3,13,4,5,8,9,15,10,14,7,6,12,11,18,19,16,20,22,21,17/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;d15;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;/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;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;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;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI2197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2197.sdf