CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190083_s0 (104183)

Formula C₂₄H₃₂O₁₅

MW 560.51

InChIKey UCYLGUASAJXASI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.48

logP -3.6858

PSA 234.29

MR 123.969

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -587.03458

PM7_Total_Energy_ev -7807.85962

PM7_Electronic_Energy_ev -77177.76548

PM7_Dipole_Debye 2.0968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 460.91

PM7_COSMO_Volue_cubic_ang 633.76

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 2.7651456892577224

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S})-5-[(2~{R},3~{S},4~{R},5~{S})-3,5-dihydroxy-2-[(3~{R},4~{R},5~{R},6~{R})-4,5,6-trihydroxytetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC2C(C(C(O2)OC3C(COC(C3O)OC4COC(C(C4O)O)O)O)O)O)O

Canonical_SMILES O=C(OC[C@@H]1O[C@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI 1/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2

InChI_3D 1S/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2/b6-3+/t12-,13-,14+,16-,17-,18+,19-,20-,21+,22+,23+,24-/m0/s1

AuxInfo 1/0/N:1,2,7,3,4,8,10,24,11,5,6,12,20,13,9,14,16,17,19,18,15,21,22,23,29,30,25,31,32,33,35,34,36,37,26,27,38,28,39/E:(1,2)(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s11;s13;s12;;s14;s15;s16;s16;s17;s18;s19;s20;d9;s11s21;s10s22;s20s23;s6;s12;s14;s16;s17;s18;s19;s21;s9s24;s13s22;s15s23;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;/rC:-4.4839,-7.2841,0;-4.7877,-5.5759,0;-5.4735,-7.4601,0;-5.7774,-5.752,0;-4.146,-6.3429,0;-6.1253,-6.695,0;-3.1614,-6.1677,0;-2.8209,-5.2275,0;-1.8363,-5.0524,0;-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;2.6828,3.5806,0;;2.211,-3.6679,0;3.5532,4.073,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;3.5591,5.0781,0;.8675,1.5027,0;1.7656,-2.1083,0;-.5112,-3.937,0;-1.1924,-5.8174,0;2.6946,5.5909,0;0,2.0104,0;.9326,-2.6698,0;-7.1099,-6.8701,0;-1.4629,-1.1481,0;3.7985,2.2323,0;3.9087,-4.0926,0;5.2786,4.365,0;2.5912,.7997,0;3.483,-1.2441,0;3.9103,6.0144,0;-1.4957,-4.1121,0;1.2132,2.441,0;1.1236,-1.3417,0;-4.1613,-7.6662,0;-4.6168,-5.106,0;-5.6424,-7.9307,0;-6.0982,-5.3685,0;-2.8395,-6.5502,0;-3.1428,-4.845,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3314,5.0034,0;1.654,5.5585,0;-1.36,.5838,0;1.3262,4.1724,0;2.3595,3.1991,0;-.321,-.3833,0;2.1406,-4.1629,0;3.7205,3.6018,0;1.0376,.0273,0;3.0027,-2.9463,0;1.2464,-4.1293,0;4.0508,4.9875,0;1.3597,1.4149,0;2.1135,-1.7492,0;-.4236,-4.4293,0;-.5988,-3.4447,0;-7.2802,-7.3402,0;-1.9551,-1.2359,0;3.6243,1.7637,0;4.0461,-4.5733,0;5.5974,3.9798,0;2.9122,.4164,0;3.9827,-1.2623,0;3.5927,6.4006,0;

Duplicates ChEBI190083_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190083_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190083_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190083_s0.sdf

Formula	C₂₄H₃₂O₁₅
MW	560.51
InChIKey	UCYLGUASAJXASI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.48
logP	-3.6858
PSA	234.29
MR	123.969
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-587.03458
PM7_Total_Energy_ev	-7807.85962
PM7_Electronic_Energy_ev	-77177.76548
PM7_Dipole_Debye	2.0968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	460.91
PM7_COSMO_Volue_cubic_ang	633.76
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	2.7651456892577224
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-5-[(2~{R},3~{S},4~{R},5~{S})-3,5-dihydroxy-2-[(3~{R},4~{R},5~{R},6~{R})-4,5,6-trihydroxytetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC2C(C(C(O2)OC3C(COC(C3O)OC4COC(C(C4O)O)O)O)O)O)O
Canonical_SMILES	O=C(OC[C@@H]1O[C@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(cc1)O
InChI	1/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2
InChI_3D	1S/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2/b6-3+/t12-,13-,14+,16-,17-,18+,19-,20-,21+,22+,23+,24-/m0/s1
AuxInfo	1/0/N:1,2,7,3,4,8,10,24,11,5,6,12,20,13,9,14,16,17,19,18,15,21,22,23,29,30,25,31,32,33,35,34,36,37,26,27,38,28,39/E:(1,2)(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s11;s13;s12;;s14;s15;s16;s16;s17;s18;s19;s20;d9;s11s21;s10s22;s20s23;s6;s12;s14;s16;s17;s18;s19;s21;s9s24;s13s22;s15s23;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;/rC:-4.4839,-7.2841,0;-4.7877,-5.5759,0;-5.4735,-7.4601,0;-5.7774,-5.752,0;-4.146,-6.3429,0;-6.1253,-6.695,0;-3.1614,-6.1677,0;-2.8209,-5.2275,0;-1.8363,-5.0524,0;-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;2.6828,3.5806,0;;2.211,-3.6679,0;3.5532,4.073,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;3.5591,5.0781,0;.8675,1.5027,0;1.7656,-2.1083,0;-.5112,-3.937,0;-1.1924,-5.8174,0;2.6946,5.5909,0;0,2.0104,0;.9326,-2.6698,0;-7.1099,-6.8701,0;-1.4629,-1.1481,0;3.7985,2.2323,0;3.9087,-4.0926,0;5.2786,4.365,0;2.5912,.7997,0;3.483,-1.2441,0;3.9103,6.0144,0;-1.4957,-4.1121,0;1.2132,2.441,0;1.1236,-1.3417,0;-4.1613,-7.6662,0;-4.6168,-5.106,0;-5.6424,-7.9307,0;-6.0982,-5.3685,0;-2.8395,-6.5502,0;-3.1428,-4.845,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3314,5.0034,0;1.654,5.5585,0;-1.36,.5838,0;1.3262,4.1724,0;2.3595,3.1991,0;-.321,-.3833,0;2.1406,-4.1629,0;3.7205,3.6018,0;1.0376,.0273,0;3.0027,-2.9463,0;1.2464,-4.1293,0;4.0508,4.9875,0;1.3597,1.4149,0;2.1135,-1.7492,0;-.4236,-4.4293,0;-.5988,-3.4447,0;-7.2802,-7.3402,0;-1.9551,-1.2359,0;3.6243,1.7637,0;4.0461,-4.5733,0;5.5974,3.9798,0;2.9122,.4164,0;3.9827,-1.2623,0;3.5927,6.4006,0;
Duplicates	ChEBI190083_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190083_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190083_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190083_s0.sdf