CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1177 (285)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey WQTDARJAYXTHNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.3959

PSA 94.83

MR 94.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.131

PM7_Total_Energy_ev -4176.35497

PM7_Electronic_Energy_ev -31312.26313

PM7_Dipole_Debye 2.70516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.912

PM7_COSMO_Area_square_ang 343.31

PM7_COSMO_Volue_cubic_ang 386.44

PM7_Electron_Affinity_ev 1.912

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 4.2485218440005434

OPENEYE_Name 1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)anthracene-9,10-dione

SMILES c1c2c(c(cc1C)O)C(=O)c3c(cc(c(c3O)CC=C(C)C)O)C2=O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)C

InChI 1/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3

InChI_3D 1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3

AuxInfo 1/0/N:18,19,17,15,20,1,3,2,16,8,9,4,5,10,11,6,7,13,12,14,23,24,21,25,22/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;s1d3;;s2d9;s3d6;d7s9;s4s5;s6s7;;d15;s8;s16;s16;s9s15;d13;d14;s10;s11;s12;s1;s2;s3;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:.8679,1.5134,0;4.3415,1.5149,0;;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.9469,-1.0014,0;6.9459,-2.0014,0;-.8675,1.5031,0;7.8114,-2.5023,0;6.0793,-2.5006,0;6.0813,-.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;7.3801,-.7518,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;8.0618,-2.0695,0;7.561,-2.935,0;8.2442,-2.7527,0;5.8298,-2.0673,0;6.3289,-2.9338,0;5.6461,-2.7501,0;6.3318,-.0678,0;5.8309,-.9333,0;6.0821,2.0078,0;1.3005,-1.7479,0;4.7739,-1.7517,0;

Duplicates ChEBI1177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1177.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	WQTDARJAYXTHNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.3959
PSA	94.83
MR	94.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.131
PM7_Total_Energy_ev	-4176.35497
PM7_Electronic_Energy_ev	-31312.26313
PM7_Dipole_Debye	2.70516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.912
PM7_COSMO_Area_square_ang	343.31
PM7_COSMO_Volue_cubic_ang	386.44
PM7_Electron_Affinity_ev	1.912
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	4.2485218440005434
OPENEYE_Name	1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)anthracene-9,10-dione
SMILES	c1c2c(c(cc1C)O)C(=O)c3c(cc(c(c3O)CC=C(C)C)O)C2=O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)C
InChI	1/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3
InChI_3D	1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3
AuxInfo	1/0/N:18,19,17,15,20,1,3,2,16,8,9,4,5,10,11,6,7,13,12,14,23,24,21,25,22/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;s1d3;;s2d9;s3d6;d7s9;s4s5;s6s7;;d15;s8;s16;s16;s9s15;d13;d14;s10;s11;s12;s1;s2;s3;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:.8679,1.5134,0;4.3415,1.5149,0;;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.9469,-1.0014,0;6.9459,-2.0014,0;-.8675,1.5031,0;7.8114,-2.5023,0;6.0793,-2.5006,0;6.0813,-.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;7.3801,-.7518,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;8.0618,-2.0695,0;7.561,-2.935,0;8.2442,-2.7527,0;5.8298,-2.0673,0;6.3289,-2.9338,0;5.6461,-2.7501,0;6.3318,-.0678,0;5.8309,-.9333,0;6.0821,2.0078,0;1.3005,-1.7479,0;4.7739,-1.7517,0;
Duplicates	ChEBI1177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1177.sdf