CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193907_s0 (107242)

Formula C₂₅H₂₈O₁₄

MW 552.49

InChIKey MWZPGBNWDUPMFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.13

logP -1.6976

PSA 217.97

MR 129.065

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.13657

PM7_Total_Energy_ev -7581.45182

PM7_Electronic_Energy_ev -75857.31739

PM7_Dipole_Debye 3.4402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 441.62

PM7_COSMO_Volue_cubic_ang 600.08

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.396536368134587

OPENEYE_Name 7-hydroxy-3-methoxy-1-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-xanthen-9-one

SMILES c1cc(cc2c1oc3cc(cc(c3c2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)O

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)oc1c(c2=O)cc(cc1)O

InChI 1/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3

InChI_3D 1S/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3/t12-,16+,19-,20+,21-,22-,23-,24+,25+/m0/s1

AuxInfo 1/0/N:24,2,1,3,4,5,14,25,10,11,6,15,8,9,12,21,7,13,16,18,17,19,20,22,23,30,31,26,32,34,33,35,36,38,28,39,27,37,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;d4s7;s2d3;s4d5;s5d7;s6s7;;s14;s15;;s17;s16;s17;s18;s19;s20;;s21;d13;s8s9;s14s22;s21s23;s10;s15;s16;s17;s18;s19;s20;s12s23;s11s24;s22s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;.8679,.5079,0;2.6012,.5067,0;4.8694,2.9057,0;5.7339,3.4186,0;5.7192,4.4185,0;-1.3317,3.1179,0;-.6942,3.8884,0;4.8488,4.9108,0;-.9887,2.1786,0;.2964,3.7177,0;3.9842,4.3979,0;.0019,2.0079,0;-.8638,-2.507,0;2.0174,4.0351,0;2.5985,1.5067,0;2.6038,-1.5046,0;3.9902,3.3928,0;.6495,2.7766,0;6.0818,.5022,0;7.453,3.7461,0;6.2999,6.0693,0;-2.8447,2.2384,0;-2.2148,4.7545,0;3.7094,6.2391,0;-.9858,1.1786,0;.8679,1.5079,0;-.8653,-1.507,0;3.0008,4.2165,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;5.196,2.5272,0;4.5541,2.5177,0;5.9109,2.9509,0;6.2127,4.338,0;-1.655,3.4994,0;-.5255,4.359,0;5.1664,5.2969,0;-1.481,2.0907,0;.2935,4.2177,0;3.8086,4.8661,0;-.1682,1.5377,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;1.9267,4.5269,0;2.1081,3.5434,0;6.0821,1.0022,0;7.7796,3.3675,0;6.7913,6.1615,0;-3.2784,2.4871,0;-2.2178,5.2545,0;3.8753,6.7108,0;-1.418,.9273,0;

Duplicates ChEBI193907_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193907_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193907_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193907_s0.sdf

Formula	C₂₅H₂₈O₁₄
MW	552.49
InChIKey	MWZPGBNWDUPMFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.13
logP	-1.6976
PSA	217.97
MR	129.065
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.13657
PM7_Total_Energy_ev	-7581.45182
PM7_Electronic_Energy_ev	-75857.31739
PM7_Dipole_Debye	3.4402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	441.62
PM7_COSMO_Volue_cubic_ang	600.08
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.396536368134587
OPENEYE_Name	7-hydroxy-3-methoxy-1-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-xanthen-9-one
SMILES	c1cc(cc2c1oc3cc(cc(c3c2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)oc1c(c2=O)cc(cc1)O
InChI	1/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3
InChI_3D	1S/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3/t12-,16+,19-,20+,21-,22-,23-,24+,25+/m0/s1
AuxInfo	1/0/N:24,2,1,3,4,5,14,25,10,11,6,15,8,9,12,21,7,13,16,18,17,19,20,22,23,30,31,26,32,34,33,35,36,38,28,39,27,37,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;d4s7;s2d3;s4d5;s5d7;s6s7;;s14;s15;;s17;s16;s17;s18;s19;s20;;s21;d13;s8s9;s14s22;s21s23;s10;s15;s16;s17;s18;s19;s20;s12s23;s11s24;s22s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;.8679,.5079,0;2.6012,.5067,0;4.8694,2.9057,0;5.7339,3.4186,0;5.7192,4.4185,0;-1.3317,3.1179,0;-.6942,3.8884,0;4.8488,4.9108,0;-.9887,2.1786,0;.2964,3.7177,0;3.9842,4.3979,0;.0019,2.0079,0;-.8638,-2.507,0;2.0174,4.0351,0;2.5985,1.5067,0;2.6038,-1.5046,0;3.9902,3.3928,0;.6495,2.7766,0;6.0818,.5022,0;7.453,3.7461,0;6.2999,6.0693,0;-2.8447,2.2384,0;-2.2148,4.7545,0;3.7094,6.2391,0;-.9858,1.1786,0;.8679,1.5079,0;-.8653,-1.507,0;3.0008,4.2165,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;5.196,2.5272,0;4.5541,2.5177,0;5.9109,2.9509,0;6.2127,4.338,0;-1.655,3.4994,0;-.5255,4.359,0;5.1664,5.2969,0;-1.481,2.0907,0;.2935,4.2177,0;3.8086,4.8661,0;-.1682,1.5377,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;1.9267,4.5269,0;2.1081,3.5434,0;6.0821,1.0022,0;7.7796,3.3675,0;6.7913,6.1615,0;-3.2784,2.4871,0;-2.2178,5.2545,0;3.8753,6.7108,0;-1.418,.9273,0;
Duplicates	ChEBI193907_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193907_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193907_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193907_s0.sdf