CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34507 (11017)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey XGWFJBFNAQHLEF-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.6912

PSA 37.3

MR 68.4133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.18402

PM7_Total_Energy_ev -2567.32351

PM7_Electronic_Energy_ev -16007.10485

PM7_Dipole_Debye 2.3292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.739

PM7_COSMO_Area_square_ang 238.33

PM7_COSMO_Volue_cubic_ang 259.23

PM7_Electron_Affinity_ev 1.739

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 3.861894963328843

OPENEYE_Name anthracene-9-carboxylic acid

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)O

Canonical_SMILES OC(=O)c1c2ccccc2cc2c1cccc2

InChI 1/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/f/h16H

InChI_3D 1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;2.5985,2.5123,0;3.4632,3.0146,0;1.7312,3.01,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;1.7298,3.51,0;

Duplicates ChEBI34507

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34507.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	XGWFJBFNAQHLEF-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.6912
PSA	37.3
MR	68.4133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.18402
PM7_Total_Energy_ev	-2567.32351
PM7_Electronic_Energy_ev	-16007.10485
PM7_Dipole_Debye	2.3292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.739
PM7_COSMO_Area_square_ang	238.33
PM7_COSMO_Volue_cubic_ang	259.23
PM7_Electron_Affinity_ev	1.739
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	3.861894963328843
OPENEYE_Name	anthracene-9-carboxylic acid
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)O
Canonical_SMILES	OC(=O)c1c2ccccc2cc2c1cccc2
InChI	1/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/f/h16H
InChI_3D	1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;2.5985,2.5123,0;3.4632,3.0146,0;1.7312,3.01,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;1.7298,3.51,0;
Duplicates	ChEBI34507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34507.sdf