CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5300 (2237)

Formula C₂₇H₃₄O₁₅

MW 598.56

InChIKey LKXMXUPYWQQHNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.09

logP 0.6249

PSA 185.49

MR 135.578

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.83078

PM7_Total_Energy_ev -8205.50205

PM7_Electronic_Energy_ev -84264.50195

PM7_Dipole_Debye 2.30002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 534.85

PM7_COSMO_Volue_cubic_ang 694.93

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 9.592

PM7_Global_Hardness_ev 4.796

PM7_Global_Softness_ev 0.2085070892410342

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.199

PM7_Electrophilicity_ev 2.534900020850709

OPENEYE_Name methyl (1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)COC(=O)C

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3

InChI_3D 1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1

AuxInfo 1/0/N:23,24,21,20,22,25,1,11,26,2,27,9,10,7,6,8,4,12,3,17,13,15,14,16,5,18,19,32,33,30,29,31,28,36,40,41,34,38,37,39,35,42/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;s6;s7;s8;s9;s10;;s4;s17;d5;d6;d7;d8;d9;d10;s2s18;s17s19;s5s25;s6s14;s7s15;s8s16;s9s26;s10s27;s18s19;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.8679,-1.7142,0;4.697,-2.6297,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-3.2077,-.7737,0;5.648,-2.3207,0;2.4406,-7.5454,0;.002,3.7579,0;3.0028,-2.2695,0;.7827,-5.4835,0;1.734,2.7579,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.5125,-2.4787,0;4.489,-3.6078,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;.002,2.7579,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.8835,-1.8903,0;3.9538,-1.9605,0;1.1197,-6.425,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.6779,-.9436,0;-2.7374,-.6039,0;-3.3775,-.3035,0;5.8025,-2.7962,0;5.4935,-1.8452,0;6.1236,-2.1662,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;3.1573,-2.745,0;2.5272,-2.424,0;1.2535,-5.315,0;.3119,-5.652,0;

Duplicates ChEBI5300

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5300.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5300.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5300.sdf

Formula	C₂₇H₃₄O₁₅
MW	598.56
InChIKey	LKXMXUPYWQQHNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.09
logP	0.6249
PSA	185.49
MR	135.578
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.83078
PM7_Total_Energy_ev	-8205.50205
PM7_Electronic_Energy_ev	-84264.50195
PM7_Dipole_Debye	2.30002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	534.85
PM7_COSMO_Volue_cubic_ang	694.93
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	9.592
PM7_Global_Hardness_ev	4.796
PM7_Global_Softness_ev	0.2085070892410342
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.199
PM7_Electrophilicity_ev	2.534900020850709
OPENEYE_Name	methyl (1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)COC(=O)C
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3
InChI_3D	1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1
AuxInfo	1/0/N:23,24,21,20,22,25,1,11,26,2,27,9,10,7,6,8,4,12,3,17,13,15,14,16,5,18,19,32,33,30,29,31,28,36,40,41,34,38,37,39,35,42/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;s6;s7;s8;s9;s10;;s4;s17;d5;d6;d7;d8;d9;d10;s2s18;s17s19;s5s25;s6s14;s7s15;s8s16;s9s26;s10s27;s18s19;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.8679,-1.7142,0;4.697,-2.6297,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-3.2077,-.7737,0;5.648,-2.3207,0;2.4406,-7.5454,0;.002,3.7579,0;3.0028,-2.2695,0;.7827,-5.4835,0;1.734,2.7579,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.5125,-2.4787,0;4.489,-3.6078,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;.002,2.7579,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.8835,-1.8903,0;3.9538,-1.9605,0;1.1197,-6.425,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.6779,-.9436,0;-2.7374,-.6039,0;-3.3775,-.3035,0;5.8025,-2.7962,0;5.4935,-1.8452,0;6.1236,-2.1662,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;3.1573,-2.745,0;2.5272,-2.424,0;1.2535,-5.315,0;.3119,-5.652,0;
Duplicates	ChEBI5300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5300.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5300.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5300.sdf