CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183952 (98700)

Formula C₂₅H₃₄O₁₀

MW 494.54

InChIKey LSEDQFLRUJOXDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.61

logP 1.0397

PSA 180.3

MR 126.374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.67782

PM7_Total_Energy_ev -6482.54584

PM7_Electronic_Energy_ev -59647.37955

PM7_Dipole_Debye 4.92788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 470.29

PM7_COSMO_Volue_cubic_ang 593.89

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.263157894736842

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R})-5-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethyl]pentoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CCCCC(CCc2ccc(c(c2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(c(c2)O)O)CCCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2

InChI_3D 1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2/t16-,21-,22-,23+,24-,25-/m1/s1

AuxInfo 1/0/N:21,23,18,24,19,1,2,22,3,4,5,6,20,7,8,25,9,10,11,12,16,14,13,15,17,34,27,28,29,30,32,31,33,35,26/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s14;s15;s7;s8;s16;s18;s19;s21;s23;s22s24;s16s17;s9;s10;s11;s12;s13;s14;s15;s20;s17s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-3.9023,4.4693,0;5.1435,2.9809,0;-4.8422,4.8109,0;6.0833,2.6393,0;-3.3049,6.0983,0;4.546,1.3519,0;-3.1328,5.108,0;4.3739,2.3422,0;-5.0142,5.8013,0;6.2554,1.6489,0;-4.2465,6.45,0;5.4877,1.0002,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1944,4.7622,0;3.4356,2.688,0;-2.5903,1.1954,0;-1.2561,4.4165,0;2.4973,3.0337,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;-5.9541,6.1429,0;7.1953,1.3073,0;-4.4177,7.4352,0;5.6589,.015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.8167,3.9767,0;5.0579,3.4735,0;-5.2255,4.4899,0;6.4667,2.9603,0;-2.9201,6.4176,0;4.1613,1.0326,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.0216,5.2314,0;-2.3673,4.2931,0;3.2628,2.2188,0;3.6085,3.1571,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;2.3244,2.5645,0;2.6701,3.5028,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-6.337,5.8213,0;7.5782,1.6289,0;-4.8871,7.6074,0;6.1283,-.1572,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI183952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183952.sdf

Formula	C₂₅H₃₄O₁₀
MW	494.54
InChIKey	LSEDQFLRUJOXDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.61
logP	1.0397
PSA	180.3
MR	126.374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.67782
PM7_Total_Energy_ev	-6482.54584
PM7_Electronic_Energy_ev	-59647.37955
PM7_Dipole_Debye	4.92788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	470.29
PM7_COSMO_Volue_cubic_ang	593.89
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.263157894736842
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R})-5-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethyl]pentoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CCCCC(CCc2ccc(c(c2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(c(c2)O)O)CCCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2
InChI_3D	1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2/t16-,21-,22-,23+,24-,25-/m1/s1
AuxInfo	1/0/N:21,23,18,24,19,1,2,22,3,4,5,6,20,7,8,25,9,10,11,12,16,14,13,15,17,34,27,28,29,30,32,31,33,35,26/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s14;s15;s7;s8;s16;s18;s19;s21;s23;s22s24;s16s17;s9;s10;s11;s12;s13;s14;s15;s20;s17s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-3.9023,4.4693,0;5.1435,2.9809,0;-4.8422,4.8109,0;6.0833,2.6393,0;-3.3049,6.0983,0;4.546,1.3519,0;-3.1328,5.108,0;4.3739,2.3422,0;-5.0142,5.8013,0;6.2554,1.6489,0;-4.2465,6.45,0;5.4877,1.0002,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1944,4.7622,0;3.4356,2.688,0;-2.5903,1.1954,0;-1.2561,4.4165,0;2.4973,3.0337,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;-5.9541,6.1429,0;7.1953,1.3073,0;-4.4177,7.4352,0;5.6589,.015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.8167,3.9767,0;5.0579,3.4735,0;-5.2255,4.4899,0;6.4667,2.9603,0;-2.9201,6.4176,0;4.1613,1.0326,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.0216,5.2314,0;-2.3673,4.2931,0;3.2628,2.2188,0;3.6085,3.1571,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;2.3244,2.5645,0;2.6701,3.5028,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-6.337,5.8213,0;7.5782,1.6289,0;-4.8871,7.6074,0;6.1283,-.1572,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI183952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183952.sdf