CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2756 (811)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey YUTJCNNFTOIOGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.1098

PSA 60.69

MR 67.523

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.41597

PM7_Total_Energy_ev -2739.76112

PM7_Electronic_Energy_ev -16842.39885

PM7_Dipole_Debye 1.45584

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.808

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 233.25

PM7_COSMO_Volue_cubic_ang 251.8

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 7.808

PM7_Energy_Gap_ev 6.703

PM7_Global_Hardness_ev 3.3515

PM7_Global_Softness_ev 0.2983738624496494

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -0.837875

PM7_Electrophilicity_ev 2.9629109726987917

OPENEYE_Name anthracene-1,8,9-triol

SMILES c1cc2cc3cccc(c3c(c2c(c1)O)O)O

Canonical_SMILES Oc1cccc2c1c(O)c1c(c2)cccc1O

InChI 1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H

InChI_3D 1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,13,10,11,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4s7;s8;d9;d5s10;d6s11;d10s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;/rC:;5.2158,.0003,0;.8679,-.4978,0;4.3422,-.5013,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,1.5134,0;4.3415,1.5149,0;2.6012,1.5123,0;.8679,2.5134,0;4.3398,2.5149,0;2.5985,2.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,1.2581,0;2.6033,-.9989,0;.4349,2.7634,0;3.9063,2.7641,0;2.1648,2.7611,0;

Duplicates ChEBI2756

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2756.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	YUTJCNNFTOIOGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.1098
PSA	60.69
MR	67.523
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.41597
PM7_Total_Energy_ev	-2739.76112
PM7_Electronic_Energy_ev	-16842.39885
PM7_Dipole_Debye	1.45584
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.808
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	233.25
PM7_COSMO_Volue_cubic_ang	251.8
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	7.808
PM7_Energy_Gap_ev	6.703
PM7_Global_Hardness_ev	3.3515
PM7_Global_Softness_ev	0.2983738624496494
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-0.837875
PM7_Electrophilicity_ev	2.9629109726987917
OPENEYE_Name	anthracene-1,8,9-triol
SMILES	c1cc2cc3cccc(c3c(c2c(c1)O)O)O
Canonical_SMILES	Oc1cccc2c1c(O)c1c(c2)cccc1O
InChI	1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
InChI_3D	1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,13,10,11,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4s7;s8;d9;d5s10;d6s11;d10s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;/rC:;5.2158,.0003,0;.8679,-.4978,0;4.3422,-.5013,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,1.5134,0;4.3415,1.5149,0;2.6012,1.5123,0;.8679,2.5134,0;4.3398,2.5149,0;2.5985,2.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,1.2581,0;2.6033,-.9989,0;.4349,2.7634,0;3.9063,2.7641,0;2.1648,2.7611,0;
Duplicates	ChEBI2756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2756.sdf