CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37503 (12095)

Formula C₁₄H₈O₄

MW 240.21

InChIKey RZTIWMXQXBQJNE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.8732

PSA 74.6

MR 63.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.64734

PM7_Total_Energy_ev -3008.26744

PM7_Electronic_Energy_ev -17866.49498

PM7_Dipole_Debye 2.12563

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 240.28

PM7_COSMO_Volue_cubic_ang 258.49

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.814

PM7_Electronigativity_ev 5.814

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 4.20325739865705

OPENEYE_Name 2,7-dihydroxyanthracene-9,10-dione

SMILES c1cc(cc2c1C(=O)c3ccc(cc3C2=O)O)O

Canonical_SMILES O=C1c2cc(O)ccc2C(=O)c2c1cc(O)cc2

InChI 1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H

InChI_3D 1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H

AuxInfo 1/0/N:3,4,1,2,5,6,11,12,7,8,9,10,13,14,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s8;s9s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;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;2.6038,-.4989,0;2.6012,1.5123,0;2.6029,-1.4989,0;2.5985,2.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-1.2998,1.2518,0;6.0821,2.0078,0;

Duplicates ChEBI37503

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37503.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	RZTIWMXQXBQJNE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.8732
PSA	74.6
MR	63.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.64734
PM7_Total_Energy_ev	-3008.26744
PM7_Electronic_Energy_ev	-17866.49498
PM7_Dipole_Debye	2.12563
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	240.28
PM7_COSMO_Volue_cubic_ang	258.49
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.814
PM7_Electronigativity_ev	5.814
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	4.20325739865705
OPENEYE_Name	2,7-dihydroxyanthracene-9,10-dione
SMILES	c1cc(cc2c1C(=O)c3ccc(cc3C2=O)O)O
Canonical_SMILES	O=C1c2cc(O)ccc2C(=O)c2c1cc(O)cc2
InChI	1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H
InChI_3D	1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H
AuxInfo	1/0/N:3,4,1,2,5,6,11,12,7,8,9,10,13,14,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s8;s9s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;/rC:.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;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;2.6038,-.4989,0;2.6012,1.5123,0;2.6029,-1.4989,0;2.5985,2.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-1.2998,1.2518,0;6.0821,2.0078,0;
Duplicates	ChEBI37503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37503.sdf