CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180783 (96566)

Formula C₂₈H₃₈O₁₉

MW 678.6

InChIKey ZIJKGAXBCRWEOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 19

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 1.13

logP -0.8292

PSA 238.09

MR 146.055

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -842.59165

PM7_Total_Energy_ev -9565.23421

PM7_Electronic_Energy_ev -109724.38996

PM7_Dipole_Debye 1.13709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.451

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 538.03

PM7_COSMO_Volue_cubic_ang 770.58

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 10.451

PM7_Energy_Gap_ev 11.013

PM7_Global_Hardness_ev 5.5065

PM7_Global_Softness_ev 0.18160355942976483

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.376625

PM7_Electrophilicity_ev 2.2199291973122675

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[(2~{S},3~{S},4~{R},5~{R})-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES C(=O)(C)OC1C(C(OC(C1OC(=O)C)OC2(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C

InChI 1/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3

InChI_3D 1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1

AuxInfo 1/0/N:23,24,25,19,20,18,21,22,26,27,28,6,7,8,2,3,1,4,5,14,15,10,11,9,12,13,16,17,34,35,36,30,31,29,32,33,44,45,46,40,41,39,42,43,37,38,47/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;d1;d2;d3;d4;d5;d6;d7;d8;s14s16;s15s17;s1s9;s2s10;s3s11;s4s12;s5s13;s6s26;s7s27;s8s28;s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:.2991,-1.706,0;-2.4473,-1.3237,0;-1.3256,6.5023,0;2.4945,-.0965,0;.0353,3.6729,0;-4.2191,1.7846,0;1.2161,9.6813,0;4.7031,4.4608,0;;-.8675,.4975,0;1.0391,6.0329,0;.8675,.4975,0;1.1068,5.0337,0;-.8675,1.5027,0;1.9681,6.403,0;.8675,1.5027,0;2.0775,4.7869,0;.9412,-2.4727,0;-3.0916,-.5589,0;-.9807,7.4409,0;3.4795,.0762,0;-.7504,4.2915,0;-5.2035,1.609,0;.7491,10.5655,0;5.6004,4.0195,0;-2.5903,1.1954,0;1.1508,7.9504,0;2.9749,4.3456,0;-.6859,-1.8787,0;-2.7875,-2.264,0;-2.311,6.3317,0;2.1516,-1.0358,0;-.1077,2.6831,0;-3.8789,2.725,0;2.2154,9.6436,0;4.6366,5.4586,0;0,2.0104,0;2.6121,5.6375,0;.642,-.7667,0;-1.4629,-1.1481,0;-.6852,5.7343,0;1.8525,.6702,0;.9639,4.0439,0;-3.5748,1.0198,0;.6838,8.8347,0;3.8722,3.9043,0;1.4725,3.1448,0;-.321,-.3833,0;-1.36,.5838,0;.9032,6.514,0;1.0376,.0273,0;.6072,5.0526,0;-1.0404,1.9719,0;2.3828,6.6823,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.5114,7.2685,0;-1.45,7.6134,0;-.8083,7.9103,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.0597,3.8987,0;-.4411,4.6843,0;-1.1432,4.6008,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;1.1912,10.799,0;.307,10.332,0;.5156,11.0076,0;5.8211,4.4682,0;5.3798,3.5708,0;6.0491,3.7988,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.5929,8.1839,0;.7087,7.7169,0;3.1955,4.7943,0;2.7542,3.8969,0;

Duplicates ChEBI180783

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180783.sdf

Formula	C₂₈H₃₈O₁₉
MW	678.6
InChIKey	ZIJKGAXBCRWEOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	19
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	1.13
logP	-0.8292
PSA	238.09
MR	146.055
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-842.59165
PM7_Total_Energy_ev	-9565.23421
PM7_Electronic_Energy_ev	-109724.38996
PM7_Dipole_Debye	1.13709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.451
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	538.03
PM7_COSMO_Volue_cubic_ang	770.58
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	10.451
PM7_Energy_Gap_ev	11.013
PM7_Global_Hardness_ev	5.5065
PM7_Global_Softness_ev	0.18160355942976483
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.376625
PM7_Electrophilicity_ev	2.2199291973122675
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[(2~{S},3~{S},4~{R},5~{R})-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C(=O)(C)OC1C(C(OC(C1OC(=O)C)OC2(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
InChI	1/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3
InChI_3D	1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1
AuxInfo	1/0/N:23,24,25,19,20,18,21,22,26,27,28,6,7,8,2,3,1,4,5,14,15,10,11,9,12,13,16,17,34,35,36,30,31,29,32,33,44,45,46,40,41,39,42,43,37,38,47/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;d1;d2;d3;d4;d5;d6;d7;d8;s14s16;s15s17;s1s9;s2s10;s3s11;s4s12;s5s13;s6s26;s7s27;s8s28;s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:.2991,-1.706,0;-2.4473,-1.3237,0;-1.3256,6.5023,0;2.4945,-.0965,0;.0353,3.6729,0;-4.2191,1.7846,0;1.2161,9.6813,0;4.7031,4.4608,0;;-.8675,.4975,0;1.0391,6.0329,0;.8675,.4975,0;1.1068,5.0337,0;-.8675,1.5027,0;1.9681,6.403,0;.8675,1.5027,0;2.0775,4.7869,0;.9412,-2.4727,0;-3.0916,-.5589,0;-.9807,7.4409,0;3.4795,.0762,0;-.7504,4.2915,0;-5.2035,1.609,0;.7491,10.5655,0;5.6004,4.0195,0;-2.5903,1.1954,0;1.1508,7.9504,0;2.9749,4.3456,0;-.6859,-1.8787,0;-2.7875,-2.264,0;-2.311,6.3317,0;2.1516,-1.0358,0;-.1077,2.6831,0;-3.8789,2.725,0;2.2154,9.6436,0;4.6366,5.4586,0;0,2.0104,0;2.6121,5.6375,0;.642,-.7667,0;-1.4629,-1.1481,0;-.6852,5.7343,0;1.8525,.6702,0;.9639,4.0439,0;-3.5748,1.0198,0;.6838,8.8347,0;3.8722,3.9043,0;1.4725,3.1448,0;-.321,-.3833,0;-1.36,.5838,0;.9032,6.514,0;1.0376,.0273,0;.6072,5.0526,0;-1.0404,1.9719,0;2.3828,6.6823,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.5114,7.2685,0;-1.45,7.6134,0;-.8083,7.9103,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.0597,3.8987,0;-.4411,4.6843,0;-1.1432,4.6008,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;1.1912,10.799,0;.307,10.332,0;.5156,11.0076,0;5.8211,4.4682,0;5.3798,3.5708,0;6.0491,3.7988,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.5929,8.1839,0;.7087,7.7169,0;3.1955,4.7943,0;2.7542,3.8969,0;
Duplicates	ChEBI180783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180783.sdf