CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3455 (1274)

Formula C₃₀H₁₈O₈

MW 506.47

InChIKey VUPMYTWJSPRETC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 4.3436

PSA 149.2

MR 136.516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.19345

PM7_Total_Energy_ev -6290.20628

PM7_Electronic_Energy_ev -56131.47593

PM7_Dipole_Debye 2.28337

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -2.017

PM7_COSMO_Area_square_ang 446.22

PM7_COSMO_Volue_cubic_ang 536.45

PM7_Electron_Affinity_ev 2.017

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.803

PM7_Electronigativity_ev 5.803

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 4.447280639197042

OPENEYE_Name 2-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)c4c(cc5c(c4O)C(=O)c6c(cccc6O)C5=O)C)C)C2=O

Canonical_SMILES Cc1cc2c(c(c1c1c(C)cc3c(c1O)C(=O)c1c(C3=O)cccc1O)O)C(=O)c1c(C2=O)cccc1O

InChI 1/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3

InChI_3D 1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3

AuxInfo 1/0/N:29,30,1,2,3,4,5,6,7,8,19,20,11,12,13,14,21,22,9,10,15,16,17,18,25,26,23,24,27,28,35,36,31,32,37,38,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s9;s3;s4;d7;d8;d11;d12;s13;s14;s7d9;s8d10;d5s15;d6s16;s9d17;s10d18;s11s13;s12s14;s15s17;s16s18;s19;s20;d25;d26;d27;d28;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:0,1.0056,0;11.9463,-1.8815,0;.8679,1.5134,0;11.0784,-2.3893,0;;11.9463,-.8759,0;4.3415,1.5149,0;7.6048,-2.3908,0;5.2158,.0003,0;6.7305,-.8762,0;1.7358,1.0056,0;10.2105,-1.8815,0;3.4735,1.0078,0;8.4728,-1.8837,0;1.7371,0,0;10.2092,-.8759,0;3.4738,-.0003,0;8.4725,-.8756,0;5.2154,1.0084,0;6.7309,-1.8843,0;.8679,-.4978,0;11.0784,-.3781,0;4.3422,-.5013,0;7.6041,-.3746,0;2.6012,1.5123,0;9.3451,-2.3882,0;2.6038,-.4989,0;9.3425,-.377,0;6.0817,1.5078,0;5.8645,-2.3838,0;2.5985,2.5123,0;9.3477,-3.3882,0;2.6028,-1.4989,0;9.3434,.623,0;.8676,-1.4978,0;11.0787,.6219,0;4.3412,-1.5013,0;7.6051,.6254,0;-.4337,1.2543,0;12.38,-2.1303,0;.8679,2.0134,0;11.0784,-2.8893,0;-.4327,-.2506,0;12.3789,-.6253,0;4.3406,2.0149,0;7.6056,-2.8908,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;6.1143,-2.8169,0;5.6148,-1.9506,0;5.4314,-2.6335,0;1.3005,-1.7479,0;10.6458,.872,0;3.9079,-1.7509,0;8.0384,.8749,0;

Duplicates ChEBI3455

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3455.sdf

Formula	C₃₀H₁₈O₈
MW	506.47
InChIKey	VUPMYTWJSPRETC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	4.3436
PSA	149.2
MR	136.516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.19345
PM7_Total_Energy_ev	-6290.20628
PM7_Electronic_Energy_ev	-56131.47593
PM7_Dipole_Debye	2.28337
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-2.017
PM7_COSMO_Area_square_ang	446.22
PM7_COSMO_Volue_cubic_ang	536.45
PM7_Electron_Affinity_ev	2.017
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.803
PM7_Electronigativity_ev	5.803
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	4.447280639197042
OPENEYE_Name	2-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)c4c(cc5c(c4O)C(=O)c6c(cccc6O)C5=O)C)C)C2=O
Canonical_SMILES	Cc1cc2c(c(c1c1c(C)cc3c(c1O)C(=O)c1c(C3=O)cccc1O)O)C(=O)c1c(C2=O)cccc1O
InChI	1/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3
InChI_3D	1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3
AuxInfo	1/0/N:29,30,1,2,3,4,5,6,7,8,19,20,11,12,13,14,21,22,9,10,15,16,17,18,25,26,23,24,27,28,35,36,31,32,37,38,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s9;s3;s4;d7;d8;d11;d12;s13;s14;s7d9;s8d10;d5s15;d6s16;s9d17;s10d18;s11s13;s12s14;s15s17;s16s18;s19;s20;d25;d26;d27;d28;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:0,1.0056,0;11.9463,-1.8815,0;.8679,1.5134,0;11.0784,-2.3893,0;;11.9463,-.8759,0;4.3415,1.5149,0;7.6048,-2.3908,0;5.2158,.0003,0;6.7305,-.8762,0;1.7358,1.0056,0;10.2105,-1.8815,0;3.4735,1.0078,0;8.4728,-1.8837,0;1.7371,0,0;10.2092,-.8759,0;3.4738,-.0003,0;8.4725,-.8756,0;5.2154,1.0084,0;6.7309,-1.8843,0;.8679,-.4978,0;11.0784,-.3781,0;4.3422,-.5013,0;7.6041,-.3746,0;2.6012,1.5123,0;9.3451,-2.3882,0;2.6038,-.4989,0;9.3425,-.377,0;6.0817,1.5078,0;5.8645,-2.3838,0;2.5985,2.5123,0;9.3477,-3.3882,0;2.6028,-1.4989,0;9.3434,.623,0;.8676,-1.4978,0;11.0787,.6219,0;4.3412,-1.5013,0;7.6051,.6254,0;-.4337,1.2543,0;12.38,-2.1303,0;.8679,2.0134,0;11.0784,-2.8893,0;-.4327,-.2506,0;12.3789,-.6253,0;4.3406,2.0149,0;7.6056,-2.8908,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;6.1143,-2.8169,0;5.6148,-1.9506,0;5.4314,-2.6335,0;1.3005,-1.7479,0;10.6458,.872,0;3.9079,-1.7509,0;8.0384,.8749,0;
Duplicates	ChEBI3455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3455.sdf