CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37486 (12084)

Formula C₁₄H₈O₅

MW 256.21

InChIKey WNHUAWNEKMITEW-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 0.62

logP 1.5788

PSA 94.83

MR 65.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.99671

PM7_Total_Energy_ev -3303.48017

PM7_Electronic_Energy_ev -20097.65178

PM7_Dipole_Debye 0.47486

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.956

PM7_COSMO_Area_square_ang 245.97

PM7_COSMO_Volue_cubic_ang 266.25

PM7_Electron_Affinity_ev 1.956

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -5.635

PM7_Electronigativity_ev 5.635

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 4.315469556944822

OPENEYE_Name 1,2,7-trihydroxyanthracene-9,10-dione

SMILES c1cc(cc2c1C(=O)c3ccc(c(c3C2=O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)O

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

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

AuxInfo 1/0/N:3,1,2,4,5,10,6,7,8,11,9,13,14,12,17,18,15,16,19/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;d7;s3d5;s4;s9d11;s6s7;s8s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s17;s18;s19;/rC:.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;.8679,1.5134,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;4.3398,2.5149,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;-1.2998,1.2518,0;6.0821,2.0078,0;3.9063,2.7641,0;

Duplicates ChEBI37486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37486.sdf

Formula	C₁₄H₈O₅
MW	256.21
InChIKey	WNHUAWNEKMITEW-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	0.62
logP	1.5788
PSA	94.83
MR	65.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.99671
PM7_Total_Energy_ev	-3303.48017
PM7_Electronic_Energy_ev	-20097.65178
PM7_Dipole_Debye	0.47486
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.956
PM7_COSMO_Area_square_ang	245.97
PM7_COSMO_Volue_cubic_ang	266.25
PM7_Electron_Affinity_ev	1.956
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-5.635
PM7_Electronigativity_ev	5.635
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	4.315469556944822
OPENEYE_Name	1,2,7-trihydroxyanthracene-9,10-dione
SMILES	c1cc(cc2c1C(=O)c3ccc(c(c3C2=O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)O
InChI	1/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
InChI_3D	1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
AuxInfo	1/0/N:3,1,2,4,5,10,6,7,8,11,9,13,14,12,17,18,15,16,19/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;d7;s3d5;s4;s9d11;s6s7;s8s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s17;s18;s19;/rC:.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;.8679,1.5134,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;4.3398,2.5149,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;-1.2998,1.2518,0;6.0821,2.0078,0;3.9063,2.7641,0;
Duplicates	ChEBI37486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37486.sdf