CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191481 (105279)

Formula C₂₅H₂₈O₁₃

MW 536.49

InChIKey FTNAQWBISUHBPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.33

logP -0.6772

PSA 212.67

MR 127.839

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.24852

PM7_Total_Energy_ev -7286.28278

PM7_Electronic_Energy_ev -66580.92942

PM7_Dipole_Debye 3.3543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 484.03

PM7_COSMO_Volue_cubic_ang 609.17

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.0633193412268547

OPENEYE_Name methyl (2~{R})-3-(3,4-dihydroxyphenyl)-2-[(~{E})-3-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]oxy-propanoate

SMILES c1cc(c(cc1C=CC(=O)OC(C(=O)OC)Cc2ccc(c(c2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O[C@@H](C(=O)OC)Cc3ccc(c(c3)O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3

InChI_3D 1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4+/t18-,19-,21-,22+,23-,25-/m1/s1

AuxInfo 1/0/N:22,1,2,13,4,3,14,6,5,23,24,7,8,10,9,12,11,25,20,15,18,17,19,16,21,35,30,29,31,26,33,32,34,27,38,37,36,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s17;s17;s18;s19;;s8;s20;s16s23;d15;d16;s20s21;s9;s10;s12;s17;s18;s19;s24;s11s21;s15s25;s16s22;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s35;/rC:4.1799,2.9521,0;2.5962,-3.1066,0;3.5424,3.7226,0;1.8258,-3.7442,0;2.8463,1.8421,0;3.7062,-4.4402,0;3.8369,2.0128,0;3.5356,-3.4496,0;2.5517,3.5519,0;1.9964,-4.7348,0;2.1987,2.6108,0;2.9375,-5.0878,0;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;5.7117,-2.9355,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0083,-4.642,0;4.3032,-2.8087,0;-1.4725,3.1448,0;5.0709,-2.1678,0;5.7596,-.2902,0;6.697,-2.7643,0;0,2.0104,0;1.9143,4.3224,0;1.226,-5.3723,0;3.1073,-6.0733,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.43,-1.4002,0;5.3674,-3.8743,0;4.6727,3.037,0;2.5113,-2.6139,0;3.7159,4.1915,0;1.3568,-3.5706,0;2.6748,1.3724,0;4.1759,-4.6117,0;4.9704,1.3307,0;3.6408,.2207,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.6245,-4.9624,0;6.3921,-4.3215,0;6.3287,-5.0258,0;4.6237,-3.1925,0;3.9828,-2.4249,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.4547,-1.8474,0;2.0885,4.791,0;.7573,-5.198,0;2.723,-6.3932,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI191481

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191481.sdf

Formula	C₂₅H₂₈O₁₃
MW	536.49
InChIKey	FTNAQWBISUHBPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.33
logP	-0.6772
PSA	212.67
MR	127.839
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.24852
PM7_Total_Energy_ev	-7286.28278
PM7_Electronic_Energy_ev	-66580.92942
PM7_Dipole_Debye	3.3543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	484.03
PM7_COSMO_Volue_cubic_ang	609.17
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.0633193412268547
OPENEYE_Name	methyl (2~{R})-3-(3,4-dihydroxyphenyl)-2-[(~{E})-3-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]oxy-propanoate
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)OC)Cc2ccc(c(c2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O[C@@H](C(=O)OC)Cc3ccc(c(c3)O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3
InChI_3D	1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4+/t18-,19-,21-,22+,23-,25-/m1/s1
AuxInfo	1/0/N:22,1,2,13,4,3,14,6,5,23,24,7,8,10,9,12,11,25,20,15,18,17,19,16,21,35,30,29,31,26,33,32,34,27,38,37,36,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s17;s17;s18;s19;;s8;s20;s16s23;d15;d16;s20s21;s9;s10;s12;s17;s18;s19;s24;s11s21;s15s25;s16s22;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s35;/rC:4.1799,2.9521,0;2.5962,-3.1066,0;3.5424,3.7226,0;1.8258,-3.7442,0;2.8463,1.8421,0;3.7062,-4.4402,0;3.8369,2.0128,0;3.5356,-3.4496,0;2.5517,3.5519,0;1.9964,-4.7348,0;2.1987,2.6108,0;2.9375,-5.0878,0;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;5.7117,-2.9355,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0083,-4.642,0;4.3032,-2.8087,0;-1.4725,3.1448,0;5.0709,-2.1678,0;5.7596,-.2902,0;6.697,-2.7643,0;0,2.0104,0;1.9143,4.3224,0;1.226,-5.3723,0;3.1073,-6.0733,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.43,-1.4002,0;5.3674,-3.8743,0;4.6727,3.037,0;2.5113,-2.6139,0;3.7159,4.1915,0;1.3568,-3.5706,0;2.6748,1.3724,0;4.1759,-4.6117,0;4.9704,1.3307,0;3.6408,.2207,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.6245,-4.9624,0;6.3921,-4.3215,0;6.3287,-5.0258,0;4.6237,-3.1925,0;3.9828,-2.4249,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.4547,-1.8474,0;2.0885,4.791,0;.7573,-5.198,0;2.723,-6.3932,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI191481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191481.sdf