CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188120 (102485)

Formula C₃₂H₂₂O₁₂

MW 598.52

InChIKey KWJYPXPZYJXQFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.69

logP 3.772

PSA 208.12

MR 153.546

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.13337

PM7_Total_Energy_ev -7770.75283

PM7_Electronic_Energy_ev -78613.26627

PM7_Dipole_Debye 3.43003

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.96

PM7_COSMO_Area_square_ang 504.2

PM7_COSMO_Volue_cubic_ang 613.13

PM7_Electron_Affinity_ev 1.96

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 4.2655093408154565

OPENEYE_Name 1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-1-anthryl)anthracene-9,10-dione

SMILES c1c(c(c2c(c1O)C(=O)c3c(c(c(cc3O)OC)c4c5c(c(cc4OC)O)C(=O)c6c(c(c(cc6O)C)O)C5=O)C2=O)O)C

Canonical_SMILES COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)c1c(C3=O)c(O)cc(c1O)C)O)C(=O)c1c(C2=O)c(O)cc(c1O)C

InChI 1/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3

InChI_3D 1S/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3

AuxInfo 1/0/N:29,30,31,32,1,2,3,4,15,16,17,18,21,22,19,20,9,10,11,12,5,6,7,8,13,14,23,24,27,28,25,26,37,38,39,40,41,42,35,36,33,34,43,44/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)(39,40)(41,42)(43,44)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d5;d6;s7;s8;;;s11;s12;d1;d2;s1d11;s2d12;d3s5;d4s6;s3d9;s4d10;d13s15;d14s16;s7s13;s8s14;s9s11;s10s12;s15;s16;;;d25;d26;d27;d28;s17;s18;s21;s22;s23;s24;s19s31;s20s32;s1;s2;s3;s4;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;s42;/rC:;8.68,4.7798,0;5.2158,.0003,0;3.4642,4.7795,0;4.3415,1.5149,0;4.3385,3.2649,0;3.4735,1.0078,0;5.2065,3.772,0;3.4738,-.0003,0;5.2062,4.7801,0;1.7371,0,0;6.9429,4.7798,0;1.7358,1.0056,0;6.9442,3.7742,0;0,1.0056,0;8.68,3.7742,0;.8679,-.4978,0;7.8121,5.2776,0;5.2154,1.0084,0;3.4646,3.7714,0;4.3422,-.5013,0;4.3378,5.2811,0;.8679,1.5134,0;7.8121,3.2664,0;2.6012,1.5123,0;6.0788,3.2675,0;2.6038,-.4989,0;6.0762,5.2787,0;-.8675,1.5031,0;9.5474,3.2767,0;6.9475,1.0073,0;1.7325,3.7725,0;2.5985,2.5123,0;6.0814,2.2675,0;2.6028,-1.4989,0;6.0771,6.2787,0;.8676,-1.4978,0;7.8124,6.2776,0;4.3412,-1.5013,0;4.3388,6.2811,0;.8679,2.5134,0;7.8121,2.2664,0;6.0817,1.5078,0;2.5982,3.272,0;-.4327,-.2506,0;9.1126,5.0304,0;5.6486,-.2501,0;3.0314,5.0299,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;9.7962,3.7104,0;9.2987,2.843,0;9.9812,3.028,0;6.6972,.5744,0;7.1977,1.4401,0;7.3803,.757,0;1.9828,4.2054,0;1.4822,3.3397,0;1.2997,4.0228,0;1.3005,-1.7479,0;7.3795,6.5277,0;4.7739,-1.7517,0;3.906,6.5315,0;.4349,2.7634,0;8.2451,2.0164,0;

Duplicates ChEBI188120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188120.sdf

Formula	C₃₂H₂₂O₁₂
MW	598.52
InChIKey	KWJYPXPZYJXQFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.69
logP	3.772
PSA	208.12
MR	153.546
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.13337
PM7_Total_Energy_ev	-7770.75283
PM7_Electronic_Energy_ev	-78613.26627
PM7_Dipole_Debye	3.43003
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.96
PM7_COSMO_Area_square_ang	504.2
PM7_COSMO_Volue_cubic_ang	613.13
PM7_Electron_Affinity_ev	1.96
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	4.2655093408154565
OPENEYE_Name	1,4,5-trihydroxy-7-methoxy-2-methyl-8-(4,5,8-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-1-anthryl)anthracene-9,10-dione
SMILES	c1c(c(c2c(c1O)C(=O)c3c(c(c(cc3O)OC)c4c5c(c(cc4OC)O)C(=O)c6c(c(c(cc6O)C)O)C5=O)C2=O)O)C
Canonical_SMILES	COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)c1c(C3=O)c(O)cc(c1O)C)O)C(=O)c1c(C2=O)c(O)cc(c1O)C
InChI	1/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3
InChI_3D	1S/C32H22O12/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(43-3)21(23)22-16(44-4)8-14(36)18-24(22)32(42)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,33-38H,1-4H3
AuxInfo	1/0/N:29,30,31,32,1,2,3,4,15,16,17,18,21,22,19,20,9,10,11,12,5,6,7,8,13,14,23,24,27,28,25,26,37,38,39,40,41,42,35,36,33,34,43,44/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)(39,40)(41,42)(43,44)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d5;d6;s7;s8;;;s11;s12;d1;d2;s1d11;s2d12;d3s5;d4s6;s3d9;s4d10;d13s15;d14s16;s7s13;s8s14;s9s11;s10s12;s15;s16;;;d25;d26;d27;d28;s17;s18;s21;s22;s23;s24;s19s31;s20s32;s1;s2;s3;s4;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;s42;/rC:;8.68,4.7798,0;5.2158,.0003,0;3.4642,4.7795,0;4.3415,1.5149,0;4.3385,3.2649,0;3.4735,1.0078,0;5.2065,3.772,0;3.4738,-.0003,0;5.2062,4.7801,0;1.7371,0,0;6.9429,4.7798,0;1.7358,1.0056,0;6.9442,3.7742,0;0,1.0056,0;8.68,3.7742,0;.8679,-.4978,0;7.8121,5.2776,0;5.2154,1.0084,0;3.4646,3.7714,0;4.3422,-.5013,0;4.3378,5.2811,0;.8679,1.5134,0;7.8121,3.2664,0;2.6012,1.5123,0;6.0788,3.2675,0;2.6038,-.4989,0;6.0762,5.2787,0;-.8675,1.5031,0;9.5474,3.2767,0;6.9475,1.0073,0;1.7325,3.7725,0;2.5985,2.5123,0;6.0814,2.2675,0;2.6028,-1.4989,0;6.0771,6.2787,0;.8676,-1.4978,0;7.8124,6.2776,0;4.3412,-1.5013,0;4.3388,6.2811,0;.8679,2.5134,0;7.8121,2.2664,0;6.0817,1.5078,0;2.5982,3.272,0;-.4327,-.2506,0;9.1126,5.0304,0;5.6486,-.2501,0;3.0314,5.0299,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;9.7962,3.7104,0;9.2987,2.843,0;9.9812,3.028,0;6.6972,.5744,0;7.1977,1.4401,0;7.3803,.757,0;1.9828,4.2054,0;1.4822,3.3397,0;1.2997,4.0228,0;1.3005,-1.7479,0;7.3795,6.5277,0;4.7739,-1.7517,0;3.906,6.5315,0;.4349,2.7634,0;8.2451,2.0164,0;
Duplicates	ChEBI188120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188120.sdf