CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188538 (102843)

Formula C₂₀H₁₆O₃

MW 304.34

InChIKey ZLTTXELOMIGFPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.147

PSA 54.37

MR 90.617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.51778

PM7_Total_Energy_ev -3557.56611

PM7_Electronic_Energy_ev -25424.45542

PM7_Dipole_Debye 1.25987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 328.57

PM7_COSMO_Volue_cubic_ang 359.32

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 3.9912326972372543

OPENEYE_Name 1-hydroxy-2-[(1~{Z})-4-methylpenta-1,3-dienyl]anthracene-9,10-dione

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

Canonical_SMILES CC(=C/C=Cc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1)C

InChI 1/C20H16O3/c1-12(2)6-5-7-13-10-11-16-17(18(13)21)20(23)15-9-4-3-8-14(15)19(16)22/h3-11,21H,1-2H3

InChI_3D 1S/C20H16O3/c1-12(2)6-5-7-13-10-11-16-17(18(13)21)20(23)15-9-4-3-8-14(15)19(16)22/h3-11,21H,1-2H3/b7-5-

AuxInfo 1/0/N:19,20,1,2,16,17,15,3,4,6,5,18,11,7,8,9,10,12,13,14,23,21,22/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;s11;w15;s16;d17;s18;s18;d13;d14;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s19;s19;s19;s20;s20;s20;s23;/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;6.7315,1.8824,0;6.7321,2.8824,0;5.8664,3.383,0;5.8671,4.383,0;5.0014,4.8835,0;6.7334,4.8824,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;7.1644,1.6322,0;7.1653,3.1322,0;5.4333,3.1333,0;4.7511,4.4507,0;5.2516,5.3164,0;4.5685,5.1338,0;6.4837,5.3156,0;6.9831,4.4493,0;7.1666,5.1322,0;3.9063,2.7641,0;

Duplicates ChEBI188538

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188538.sdf

Formula	C₂₀H₁₆O₃
MW	304.34
InChIKey	ZLTTXELOMIGFPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.147
PSA	54.37
MR	90.617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.51778
PM7_Total_Energy_ev	-3557.56611
PM7_Electronic_Energy_ev	-25424.45542
PM7_Dipole_Debye	1.25987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	328.57
PM7_COSMO_Volue_cubic_ang	359.32
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	3.9912326972372543
OPENEYE_Name	1-hydroxy-2-[(1~{Z})-4-methylpenta-1,3-dienyl]anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)C=CC=C(C)C
Canonical_SMILES	CC(=C/C=Cc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1)C
InChI	1/C20H16O3/c1-12(2)6-5-7-13-10-11-16-17(18(13)21)20(23)15-9-4-3-8-14(15)19(16)22/h3-11,21H,1-2H3
InChI_3D	1S/C20H16O3/c1-12(2)6-5-7-13-10-11-16-17(18(13)21)20(23)15-9-4-3-8-14(15)19(16)22/h3-11,21H,1-2H3/b7-5-
AuxInfo	1/0/N:19,20,1,2,16,17,15,3,4,6,5,18,11,7,8,9,10,12,13,14,23,21,22/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;s11;w15;s16;d17;s18;s18;d13;d14;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s19;s19;s19;s20;s20;s20;s23;/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;6.7315,1.8824,0;6.7321,2.8824,0;5.8664,3.383,0;5.8671,4.383,0;5.0014,4.8835,0;6.7334,4.8824,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;7.1644,1.6322,0;7.1653,3.1322,0;5.4333,3.1333,0;4.7511,4.4507,0;5.2516,5.3164,0;4.5685,5.1338,0;6.4837,5.3156,0;6.9831,4.4493,0;7.1666,5.1322,0;3.9063,2.7641,0;
Duplicates	ChEBI188538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188538.sdf