CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187831 (102229)

Formula C₃₅H₃₂O₁₃

MW 660.63

InChIKey DMXDVZLRUVUDMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.75

logP 4.0386

PSA 223.67

MR 169.048

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.86366

PM7_Total_Energy_ev -8569.54031

PM7_Electronic_Energy_ev -93771.40716

PM7_Dipole_Debye 6.02283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 544.6

PM7_COSMO_Volue_cubic_ang 733.79

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.655919876733436

OPENEYE_Name [(2~{R},3~{S},10~{R})-2,10-bis(3,4-dihydroxyphenyl)-5-hydroxy-8-oxo-3,4,9,10-tetrahydro-2~{H}-pyrano[2,3-h]chromen-3-yl] (3~{S})-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate

SMILES c1cc(c(cc1C2c3c(cc(c4c3OC(C(C4)OC(=O)CC(CCc5ccc(c(c5)O)O)O)c6ccc(c(c6)O)O)O)OC(=O)C2)O)O

Canonical_SMILES O[C@H](CC(=O)O[C@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H](CC(=O)O3)c1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O

InChI 1/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2

InChI_3D 1S/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20+,30-,34+/m0/s1

AuxInfo 1/0/N:32,3,1,2,34,6,4,5,9,7,8,33,27,28,10,15,11,12,35,29,14,20,18,19,24,23,21,22,16,31,26,25,13,30,17,47,42,40,41,46,45,43,44,37,36,38,48,39/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1d7;s2d8;;;s3d9;d10s13;d13s14;s4;s5;s6;s7d18;s8d19;s9d20;s10d14;;;s14;s25;s11s13s28;s12;s27s30;s15;s26;s32;s33s34;d25;d26;s16s25;s17s30;s18;s19;s20;s21;s22;s23;s24;s35;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:1.9544,-3.2512,0;6.9444,-.8686,0;9.8917,6.2617,0;1.7798,-4.2358,0;7.8844,-1.21,0;10.6576,6.9048,0;.2468,-2.9433,0;6.3474,-2.4978,0;11.0037,4.9297,0;2.0203,1.7335,0;1.1927,-2.6032,0;6.1751,-1.5075,0;2.0078,-.0133,0;3.5288,.8513,0;10.06,5.2759,0;1.5098,.8605,0;3.0202,-.024,0;.8339,-4.576,0;8.0567,-2.2003,0;11.6013,6.5585,0;.0626,-3.9314,0;7.2891,-2.8492,0;11.7791,5.5692,0;3.0288,1.7326,0;;6.2168,2.0775,0;4.5383,.8534,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;9.2913,4.6362,0;6.9855,2.7172,0;8.5227,3.9965,0;7.7541,3.3568,0;-1,.007,0;5.2785,2.4233,0;.5098,.866,0;3.5212,-.8973,0;.6594,-5.5606,0;8.9967,-2.5416,0;12.3671,7.2016,0;-.8784,-4.2698,0;7.4606,-3.8344,0;12.7179,5.2248,0;3.5324,2.5965,0;7.1144,4.1255,0;6.3865,1.092,0;2.4249,-3.082,0;6.8587,-.376,0;9.4223,6.4339,0;2.1621,-4.5581,0;8.2676,-.8889,0;10.5713,7.3973,0;-.134,-2.6193,0;5.9627,-2.8172,0;11.0878,4.4368,0;1.7717,2.1673,0;4.4516,1.3458,0;5.0086,1.0233,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;4.4437,-1.3949,0;5.4233,-.3502,0;9.6112,4.2519,0;8.9715,5.0206,0;6.6656,3.1015,0;7.3053,2.3328,0;8.8426,3.6122,0;8.2029,4.3809,0;8.0739,2.9725,0;1.0421,-5.8824,0;9.3795,-2.2199,0;12.2801,7.694,0;-.9671,-4.7619,0;7.9301,-4.0064,0;13.1018,5.5452,0;3.2843,3.0306,0;6.6216,4.0406,0;

Duplicates ChEBI187831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187831.sdf

Formula	C₃₅H₃₂O₁₃
MW	660.63
InChIKey	DMXDVZLRUVUDMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.75
logP	4.0386
PSA	223.67
MR	169.048
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.86366
PM7_Total_Energy_ev	-8569.54031
PM7_Electronic_Energy_ev	-93771.40716
PM7_Dipole_Debye	6.02283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	544.6
PM7_COSMO_Volue_cubic_ang	733.79
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.655919876733436
OPENEYE_Name	[(2~{R},3~{S},10~{R})-2,10-bis(3,4-dihydroxyphenyl)-5-hydroxy-8-oxo-3,4,9,10-tetrahydro-2~{H}-pyrano[2,3-h]chromen-3-yl] (3~{S})-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate
SMILES	c1cc(c(cc1C2c3c(cc(c4c3OC(C(C4)OC(=O)CC(CCc5ccc(c(c5)O)O)O)c6ccc(c(c6)O)O)O)OC(=O)C2)O)O
Canonical_SMILES	O[C@H](CC(=O)O[C@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H](CC(=O)O3)c1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O
InChI	1/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2
InChI_3D	1S/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20+,30-,34+/m0/s1
AuxInfo	1/0/N:32,3,1,2,34,6,4,5,9,7,8,33,27,28,10,15,11,12,35,29,14,20,18,19,24,23,21,22,16,31,26,25,13,30,17,47,42,40,41,46,45,43,44,37,36,38,48,39/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1d7;s2d8;;;s3d9;d10s13;d13s14;s4;s5;s6;s7d18;s8d19;s9d20;s10d14;;;s14;s25;s11s13s28;s12;s27s30;s15;s26;s32;s33s34;d25;d26;s16s25;s17s30;s18;s19;s20;s21;s22;s23;s24;s35;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:1.9544,-3.2512,0;6.9444,-.8686,0;9.8917,6.2617,0;1.7798,-4.2358,0;7.8844,-1.21,0;10.6576,6.9048,0;.2468,-2.9433,0;6.3474,-2.4978,0;11.0037,4.9297,0;2.0203,1.7335,0;1.1927,-2.6032,0;6.1751,-1.5075,0;2.0078,-.0133,0;3.5288,.8513,0;10.06,5.2759,0;1.5098,.8605,0;3.0202,-.024,0;.8339,-4.576,0;8.0567,-2.2003,0;11.6013,6.5585,0;.0626,-3.9314,0;7.2891,-2.8492,0;11.7791,5.5692,0;3.0288,1.7326,0;;6.2168,2.0775,0;4.5383,.8534,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;9.2913,4.6362,0;6.9855,2.7172,0;8.5227,3.9965,0;7.7541,3.3568,0;-1,.007,0;5.2785,2.4233,0;.5098,.866,0;3.5212,-.8973,0;.6594,-5.5606,0;8.9967,-2.5416,0;12.3671,7.2016,0;-.8784,-4.2698,0;7.4606,-3.8344,0;12.7179,5.2248,0;3.5324,2.5965,0;7.1144,4.1255,0;6.3865,1.092,0;2.4249,-3.082,0;6.8587,-.376,0;9.4223,6.4339,0;2.1621,-4.5581,0;8.2676,-.8889,0;10.5713,7.3973,0;-.134,-2.6193,0;5.9627,-2.8172,0;11.0878,4.4368,0;1.7717,2.1673,0;4.4516,1.3458,0;5.0086,1.0233,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;4.4437,-1.3949,0;5.4233,-.3502,0;9.6112,4.2519,0;8.9715,5.0206,0;6.6656,3.1015,0;7.3053,2.3328,0;8.8426,3.6122,0;8.2029,4.3809,0;8.0739,2.9725,0;1.0421,-5.8824,0;9.3795,-2.2199,0;12.2801,7.694,0;-.9671,-4.7619,0;7.9301,-4.0064,0;13.1018,5.5452,0;3.2843,3.0306,0;6.6216,4.0406,0;
Duplicates	ChEBI187831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187831.sdf