CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185246_s0 (99894)

Formula C₃₃H₃₄O₁₇

MW 702.62

InChIKey NJOSVEIEKGHQHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 17

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.39

logP 2.4112

PSA 222.79

MR 163.617

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.39902

PM7_Total_Energy_ev -9533.22083

PM7_Electronic_Energy_ev -100049.1822

PM7_Dipole_Debye 7.9452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 634.58

PM7_COSMO_Volue_cubic_ang 798.49

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 3.02001660441228

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-triacetoxy-6-[(2~{R})-2-(3,4-diacetoxyphenyl)-5-hydroxy-4-oxo-chroman-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O2)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3

InChI_3D 1S/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3/t25-,28-,30-,31+,32+,33-/m1/s1

AuxInfo 1/0/N:32,27,28,30,29,31,1,2,3,5,4,20,33,19,14,15,17,16,18,7,11,12,13,9,21,10,8,25,6,23,22,24,26,40,35,36,38,37,39,43,34,50,44,45,48,47,49,46,41,42/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;;;;;;s13;s7s20;;s22;s22;s23;s24;s14;s15;s16;s17;s18;s19;s25;d13;d14;d15;d16;d17;d18;d19;s8s21;s25s26;s12;s9s14;s10s15;s11s26;s16s22;s17s23;s18s24;s19s33;s1;s2;s3;s4;s5;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s43;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;5.8474,4.9285,0;3.2274,5.367,0;-6.7429,.2575,0;-5.2424,-2.7566,0;-4.8873,3.073,0;-1.8748,-3.9648,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.3614,-.1174,0;-3.7215,-.8859,0;-4.0212,.823,0;-2.7314,-.7123,0;-3.0311,.9966,0;6.196,5.8658,0;2.5878,6.1357,0;-6.7429,-.7425,0;-6.1099,-3.2541,0;-4.8873,4.073,0;-1.8777,-4.9648,0;-2.7365,-2.4623,0;2.5998,-1.5032,0;6.4847,4.1579,0;4.2129,5.5365,0;-7.609,.7575,0;-4.3778,-3.2591,0;-5.7533,2.5729,0;-1.0073,-3.4673,0;2.6052,1.5109,0;-2.3812,.2298,0;.8675,-1.4978,0;4.8614,4.7618,0;2.8815,4.4287,0;-1.5182,1.8762,0;-5.8769,.7576,0;-5.2395,-1.7566,0;-4.0212,2.573,0;-2.7394,-3.4623,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.6835,-.4998,0;-3.5514,-1.3561,0;-4.5137,.9093,0;-2.2394,-.8015,0;-3.2026,1.4663,0;6.6647,5.6914,0;5.7274,6.0401,0;6.3704,6.3344,0;2.2034,5.8158,0;2.9721,6.4555,0;2.268,6.52,0;-6.2429,-.7425,0;-7.2429,-.7425,0;-6.7429,-1.2425,0;-5.8611,-3.6878,0;-6.3586,-2.8203,0;-6.5436,-3.5028,0;-5.3873,4.073,0;-4.3873,4.073,0;-4.8873,4.573,0;-2.3777,-4.9634,0;-1.3777,-4.9663,0;-1.8792,-5.4648,0;-3.2365,-2.4608,0;-2.2365,-2.4638,0;1.3004,-1.748,0;

Duplicates ChEBI185246_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185246_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185246_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185246_s0.sdf

Formula	C₃₃H₃₄O₁₇
MW	702.62
InChIKey	NJOSVEIEKGHQHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	17
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.39
logP	2.4112
PSA	222.79
MR	163.617
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.39902
PM7_Total_Energy_ev	-9533.22083
PM7_Electronic_Energy_ev	-100049.1822
PM7_Dipole_Debye	7.9452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	634.58
PM7_COSMO_Volue_cubic_ang	798.49
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	3.02001660441228
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-triacetoxy-6-[(2~{R})-2-(3,4-diacetoxyphenyl)-5-hydroxy-4-oxo-chroman-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O2)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3
InChI_3D	1S/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3/t25-,28-,30-,31+,32+,33-/m1/s1
AuxInfo	1/0/N:32,27,28,30,29,31,1,2,3,5,4,20,33,19,14,15,17,16,18,7,11,12,13,9,21,10,8,25,6,23,22,24,26,40,35,36,38,37,39,43,34,50,44,45,48,47,49,46,41,42/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;;;;;;s13;s7s20;;s22;s22;s23;s24;s14;s15;s16;s17;s18;s19;s25;d13;d14;d15;d16;d17;d18;d19;s8s21;s25s26;s12;s9s14;s10s15;s11s26;s16s22;s17s23;s18s24;s19s33;s1;s2;s3;s4;s5;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s43;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;5.8474,4.9285,0;3.2274,5.367,0;-6.7429,.2575,0;-5.2424,-2.7566,0;-4.8873,3.073,0;-1.8748,-3.9648,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.3614,-.1174,0;-3.7215,-.8859,0;-4.0212,.823,0;-2.7314,-.7123,0;-3.0311,.9966,0;6.196,5.8658,0;2.5878,6.1357,0;-6.7429,-.7425,0;-6.1099,-3.2541,0;-4.8873,4.073,0;-1.8777,-4.9648,0;-2.7365,-2.4623,0;2.5998,-1.5032,0;6.4847,4.1579,0;4.2129,5.5365,0;-7.609,.7575,0;-4.3778,-3.2591,0;-5.7533,2.5729,0;-1.0073,-3.4673,0;2.6052,1.5109,0;-2.3812,.2298,0;.8675,-1.4978,0;4.8614,4.7618,0;2.8815,4.4287,0;-1.5182,1.8762,0;-5.8769,.7576,0;-5.2395,-1.7566,0;-4.0212,2.573,0;-2.7394,-3.4623,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.6835,-.4998,0;-3.5514,-1.3561,0;-4.5137,.9093,0;-2.2394,-.8015,0;-3.2026,1.4663,0;6.6647,5.6914,0;5.7274,6.0401,0;6.3704,6.3344,0;2.2034,5.8158,0;2.9721,6.4555,0;2.268,6.52,0;-6.2429,-.7425,0;-7.2429,-.7425,0;-6.7429,-1.2425,0;-5.8611,-3.6878,0;-6.3586,-2.8203,0;-6.5436,-3.5028,0;-5.3873,4.073,0;-4.3873,4.073,0;-4.8873,4.573,0;-2.3777,-4.9634,0;-1.3777,-4.9663,0;-1.8792,-5.4648,0;-3.2365,-2.4608,0;-2.2365,-2.4638,0;1.3004,-1.748,0;
Duplicates	ChEBI185246_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185246_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185246_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185246_s0.sdf