CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4946 (2072)

Formula C₁₃H₈O₄

MW 228.2

InChIKey KDXFPEKLLFWHMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.3574

PSA 70.67

MR 64.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.49592

PM7_Total_Energy_ev -2885.54593

PM7_Electronic_Energy_ev -16938.39101

PM7_Dipole_Debye 2.21382

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 228.12

PM7_COSMO_Volue_cubic_ang 241.2

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.4381792763157897

OPENEYE_Name 1,7-dihydroxyxanthen-9-one

SMILES c1cc2c(c(c1)O)c(=O)c3cc(ccc3o2)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)c1c(o2)cccc1O

InChI 1/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H

InChI_3D 1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H

AuxInfo 1/0/N:1,4,2,5,3,6,11,7,12,9,10,8,13,16,17,14,15/rA:25nCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;d3;;s6;;s3d7;s2d8;s5d6;d4s8;s7s8;d13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;/rC:0,-1.0057,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;.8679,1.5079,0;-.4326,-1.2564,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2557,0;4.3406,1.0094,0;6.0821,1.0022,0;.4349,1.7579,0;

Duplicates ChEBI4946

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4946.sdf

Formula	C₁₃H₈O₄
MW	228.2
InChIKey	KDXFPEKLLFWHMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.3574
PSA	70.67
MR	64.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.49592
PM7_Total_Energy_ev	-2885.54593
PM7_Electronic_Energy_ev	-16938.39101
PM7_Dipole_Debye	2.21382
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	228.12
PM7_COSMO_Volue_cubic_ang	241.2
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.4381792763157897
OPENEYE_Name	1,7-dihydroxyxanthen-9-one
SMILES	c1cc2c(c(c1)O)c(=O)c3cc(ccc3o2)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)c1c(o2)cccc1O
InChI	1/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
InChI_3D	1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
AuxInfo	1/0/N:1,4,2,5,3,6,11,7,12,9,10,8,13,16,17,14,15/rA:25nCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;d3;;s6;;s3d7;s2d8;s5d6;d4s8;s7s8;d13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;/rC:0,-1.0057,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;.8679,1.5079,0;-.4326,-1.2564,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2557,0;4.3406,1.0094,0;6.0821,1.0022,0;.4349,1.7579,0;
Duplicates	ChEBI4946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4946.sdf