CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37490 (12087)

Formula C₁₄H₈O₅

MW 256.21

InChIKey PRKNCOCERFKSLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.5788

PSA 94.83

MR 65.818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.10259

PM7_Total_Energy_ev -3303.87125

PM7_Electronic_Energy_ev -20558.19468

PM7_Dipole_Debye 1.3347

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -2.26

PM7_COSMO_Area_square_ang 239.46

PM7_COSMO_Volue_cubic_ang 258.93

PM7_Electron_Affinity_ev 2.26

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -5.7855

PM7_Electronigativity_ev 5.7855

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 4.7471295206353705

OPENEYE_Name 1,4,5-trihydroxyanthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(ccc3O)O)C2=O

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2=O)c(O)ccc1O

InChI 1/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H

InChI_3D 1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H

AuxInfo 1/0/N:1,2,3,4,5,6,10,11,12,7,8,9,13,14,17,18,19,15,16/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s8;d3s7;s4d8;s5d9;s6s8;s7s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s17;s18;s19;/rC:;.8679,-.4978,0;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8679,2.5134,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.4349,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;

Duplicates ChEBI37490

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37490.sdf

Formula	C₁₄H₈O₅
MW	256.21
InChIKey	PRKNCOCERFKSLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.5788
PSA	94.83
MR	65.818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.10259
PM7_Total_Energy_ev	-3303.87125
PM7_Electronic_Energy_ev	-20558.19468
PM7_Dipole_Debye	1.3347
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-2.26
PM7_COSMO_Area_square_ang	239.46
PM7_COSMO_Volue_cubic_ang	258.93
PM7_Electron_Affinity_ev	2.26
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-5.7855
PM7_Electronigativity_ev	5.7855
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	4.7471295206353705
OPENEYE_Name	1,4,5-trihydroxyanthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(ccc3O)O)C2=O
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2=O)c(O)ccc1O
InChI	1/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H
InChI_3D	1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H
AuxInfo	1/0/N:1,2,3,4,5,6,10,11,12,7,8,9,13,14,17,18,19,15,16/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s8;d3s7;s4d8;s5d9;s6s8;s7s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s17;s18;s19;/rC:;.8679,-.4978,0;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8679,2.5134,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.4349,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;
Duplicates	ChEBI37490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37490.sdf