CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40448 (12899)

Formula C₁₄H₈O₂

MW 208.22

InChIKey RZVHIXYEVGDQDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.462

PSA 34.14

MR 59.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.32924

PM7_Total_Energy_ev -2417.40107

PM7_Electronic_Energy_ev -14257.25627

PM7_Dipole_Debye 0.00095

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -10.269

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 221.36

PM7_COSMO_Volue_cubic_ang 237.23

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 10.269

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -5.976

PM7_Electronigativity_ev 5.976

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 4.159396226415095

OPENEYE_Name anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccccc3C2=O

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1cccc2

InChI 1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

InChI_3D 1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/rA:24nCCCCCCCCCCCCCCOOHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;s10s12;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;

Duplicates ChEBI40448

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40448.sdf

Formula	C₁₄H₈O₂
MW	208.22
InChIKey	RZVHIXYEVGDQDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.462
PSA	34.14
MR	59.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.32924
PM7_Total_Energy_ev	-2417.40107
PM7_Electronic_Energy_ev	-14257.25627
PM7_Dipole_Debye	0.00095
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-10.269
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	221.36
PM7_COSMO_Volue_cubic_ang	237.23
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	10.269
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-5.976
PM7_Electronigativity_ev	5.976
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	4.159396226415095
OPENEYE_Name	anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccccc3C2=O
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1cccc2
InChI	1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
InChI_3D	1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/rA:24nCCCCCCCCCCCCCCOOHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;s10s12;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;
Duplicates	ChEBI40448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40448.sdf