CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2575 (678)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey BYQWRZGQEZAOPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.1762

PSA 63.6

MR 68.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.61923

PM7_Total_Energy_ev -3157.64975

PM7_Electronic_Energy_ev -20043.17021

PM7_Dipole_Debye 1.6896

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.828

PM7_COSMO_Area_square_ang 254.21

PM7_COSMO_Volue_cubic_ang 274.96

PM7_Electron_Affinity_ev 1.828

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 4.099172285161647

OPENEYE_Name 1-hydroxy-2-methoxy-anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)OC

Canonical_SMILES COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI 1/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3

InChI_3D 1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,9,11,10,13,14,12,16,17,18,19/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;;d13;d14;s12;s11s15;s1;s2;s3;s4;s5;s6;s15;s15;s15;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0824,2.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;3.9063,2.7641,0;

Duplicates ChEBI2575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2575.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	BYQWRZGQEZAOPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.1762
PSA	63.6
MR	68.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.61923
PM7_Total_Energy_ev	-3157.64975
PM7_Electronic_Energy_ev	-20043.17021
PM7_Dipole_Debye	1.6896
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.828
PM7_COSMO_Area_square_ang	254.21
PM7_COSMO_Volue_cubic_ang	274.96
PM7_Electron_Affinity_ev	1.828
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	4.099172285161647
OPENEYE_Name	1-hydroxy-2-methoxy-anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)OC
Canonical_SMILES	COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
InChI	1/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3
InChI_3D	1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,9,11,10,13,14,12,16,17,18,19/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;;d13;d14;s12;s11s15;s1;s2;s3;s4;s5;s6;s15;s15;s15;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0824,2.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;3.9063,2.7641,0;
Duplicates	ChEBI2575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2575.sdf