CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190937_s0 (104807)

Formula C₂₅H₃₄O₈

MW 462.54

InChIKey MAUAGULXOHJIER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.94

logP 1.6285

PSA 139.84

MR 122.328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.08137

PM7_Total_Energy_ev -5892.23128

PM7_Electronic_Energy_ev -52168.1164

PM7_Dipole_Debye 3.61822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 487.94

PM7_COSMO_Volue_cubic_ang 574.47

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.2865747622207477

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

SMILES c1cc(ccc1CCCCC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20(14-9-17-7-12-19(28)13-8-17)4-2-1-3-16-5-10-18(27)11-6-16/h5-8,10-13,20-31H,1-4,9,14-15H2

InChI_3D 1S/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20(14-9-17-7-12-19(28)13-8-17)4-2-1-3-16-5-10-18(27)11-6-16/h5-8,10-13,20-31H,1-4,9,14-15H2/t20-,21+,22+,23-,24+,25+/m0/s1

AuxInfo 1/0/N:21,23,18,24,1,2,3,4,19,5,6,7,8,22,20,9,10,11,12,25,16,14,13,15,17,32,27,28,30,29,31,33,26/E:(5,6)(7,8)(10,11)(12,13)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s14;s15;s9;s10;s16;s18;s19;s21;s23;s22s24;s16s17;s11;s12;s13;s14;s15;s20;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;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;/rC:-3.8995,4.4659,0;-3.2997,6.094,0;5.1407,2.9843,0;4.5409,1.3562,0;-4.8427,4.8134,0;-4.2429,6.4415,0;6.0839,2.6367,0;5.4841,1.0087,0;-3.1328,5.108,0;4.3739,2.3422,0;-5.0192,5.803,0;6.2604,1.6472,0;;-.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;-5.9576,6.1487,0;7.1987,1.3015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.8139,3.9733,0;-2.9149,6.4133,0;5.0551,3.4769,0;4.1561,1.0369,0;-5.2261,4.4924,0;-4.3263,6.9345,0;6.4672,2.9578,0;5.5675,.5157,0;-.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;-6.3418,5.8288,0;7.583,1.6214,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI190937_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190937_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190937_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190937_s0.sdf

Formula	C₂₅H₃₄O₈
MW	462.54
InChIKey	MAUAGULXOHJIER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.94
logP	1.6285
PSA	139.84
MR	122.328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.08137
PM7_Total_Energy_ev	-5892.23128
PM7_Electronic_Energy_ev	-52168.1164
PM7_Dipole_Debye	3.61822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	487.94
PM7_COSMO_Volue_cubic_ang	574.47
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.2865747622207477
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{S})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCCCC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20(14-9-17-7-12-19(28)13-8-17)4-2-1-3-16-5-10-18(27)11-6-16/h5-8,10-13,20-31H,1-4,9,14-15H2
InChI_3D	1S/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20(14-9-17-7-12-19(28)13-8-17)4-2-1-3-16-5-10-18(27)11-6-16/h5-8,10-13,20-31H,1-4,9,14-15H2/t20-,21+,22+,23-,24+,25+/m0/s1
AuxInfo	1/0/N:21,23,18,24,1,2,3,4,19,5,6,7,8,22,20,9,10,11,12,25,16,14,13,15,17,32,27,28,30,29,31,33,26/E:(5,6)(7,8)(10,11)(12,13)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s14;s15;s9;s10;s16;s18;s19;s21;s23;s22s24;s16s17;s11;s12;s13;s14;s15;s20;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;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;/rC:-3.8995,4.4659,0;-3.2997,6.094,0;5.1407,2.9843,0;4.5409,1.3562,0;-4.8427,4.8134,0;-4.2429,6.4415,0;6.0839,2.6367,0;5.4841,1.0087,0;-3.1328,5.108,0;4.3739,2.3422,0;-5.0192,5.803,0;6.2604,1.6472,0;;-.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;-5.9576,6.1487,0;7.1987,1.3015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.8139,3.9733,0;-2.9149,6.4133,0;5.0551,3.4769,0;4.1561,1.0369,0;-5.2261,4.4924,0;-4.3263,6.9345,0;6.4672,2.9578,0;5.5675,.5157,0;-.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;-6.3418,5.8288,0;7.583,1.6214,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI190937_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190937_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190937_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190937_s0.sdf