CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193464 (106803)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey FJERVZITYGKWIW-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 -224.25276

PM7_Total_Energy_ev -4043.69179

PM7_Electronic_Energy_ev -25720.66822

PM7_Dipole_Debye 4.89808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 290.39

PM7_COSMO_Volue_cubic_ang 310.07

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.4895366909753873

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

SMILES c1c(cc(cc1O)O)c2cc(=O)c3c(o2)cc(c(c3O)O)O

Canonical_SMILES Oc1cc(O)cc(c1)c1cc(=O)c2c(o1)cc(c(c2O)O)O

InChI 1/C15H10O7/c16-7-1-6(2-8(17)3-7)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/c16-7-1-6(2-8(17)3-7)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:1,2,4,13,3,5,8,9,15,10,14,7,6,12,11,18,19,16,20,22,21,17/E:(1,2)(7,8)(16,17)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1d4;d2s4;s3;d6;d10s11;;s5d13;s6s13;d15;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;/rC:5.2102,1.0006,0;4.3484,2.5066,0;.868,1.5138,0;6.0834,2.5,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0796,1.4948,0;5.2178,3.011,0;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;6.943,.9903,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;5.2083,.5006,0;3.9156,2.7569,0;.8678,2.0138,0;6.5181,2.7471,0;3.9084,-.2548,0;7.3773,1.238,0;4.7895,4.2626,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI193464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193464.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	FJERVZITYGKWIW-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	-224.25276
PM7_Total_Energy_ev	-4043.69179
PM7_Electronic_Energy_ev	-25720.66822
PM7_Dipole_Debye	4.89808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	290.39
PM7_COSMO_Volue_cubic_ang	310.07
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.4895366909753873
OPENEYE_Name	2-(3,5-dihydroxyphenyl)-5,6,7-trihydroxy-chromen-4-one
SMILES	c1c(cc(cc1O)O)c2cc(=O)c3c(o2)cc(c(c3O)O)O
Canonical_SMILES	Oc1cc(O)cc(c1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
InChI	1/C15H10O7/c16-7-1-6(2-8(17)3-7)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/c16-7-1-6(2-8(17)3-7)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:1,2,4,13,3,5,8,9,15,10,14,7,6,12,11,18,19,16,20,22,21,17/E:(1,2)(7,8)(16,17)/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1d4;d2s4;s3;d6;d10s11;;s5d13;s6s13;d15;s7s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;/rC:5.2102,1.0006,0;4.3484,2.5066,0;.868,1.5138,0;6.0834,2.5,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0796,1.4948,0;5.2178,3.011,0;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;6.943,.9903,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;5.2083,.5006,0;3.9156,2.7569,0;.8678,2.0138,0;6.5181,2.7471,0;3.9084,-.2548,0;7.3773,1.238,0;4.7895,4.2626,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI193464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193464.sdf