CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2262 (516)

Formula C₂₅H₃₄O₁₄

MW 558.54

InChIKey WZCFCKSAJWMDCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.25

logP 0.1324

PSA 179.42

MR 126.315

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.77284

PM7_Total_Energy_ev -7665.08921

PM7_Electronic_Energy_ev -76003.09051

PM7_Dipole_Debye 1.08596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 512.52

PM7_COSMO_Volue_cubic_ang 649.65

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 9.698

PM7_Global_Hardness_ev 4.849

PM7_Global_Softness_ev 0.20622808826562178

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.21225

PM7_Electrophilicity_ev 2.518391833367705

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

SMILES C1=C(C2CC(C(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]([C@@H]2C)O)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/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3

InChI_3D 1S/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1

AuxInfo 1/0/N:23,22,20,19,21,24,8,1,25,11,7,5,4,6,9,2,12,16,10,14,13,15,3,17,18,30,28,27,29,33,26,34,38,31,36,35,37,32,39/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;s2s8;s9;s10;s8s11;;s13;s13;s14;s10;s15;s4;s5;s6;s7;s11;;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s12;s3s24;s4s13;s5s14;s6s15;s7s25;s17s18;s1;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;/rC:;.868,-.4979,0;.8674,-1.4979,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;2.3418,7.3237,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.7326,-2.9984,0;1.0237,6.2,0;.0011,-1.9974,0;-3.328,5.9327,0;-.2526,7.5038,0;-3.515,2.4778,0;2.9906,6.5628,0;0,1.0058,0;.4499,3.5458,0;4.5862,1.6733,0;1.7332,-1.9984,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.3584,7.1424,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;-4.7386,5.3048,0;-4.5601,4.3209,0;-5.1413,4.7236,0;-1.5042,8.4079,0;-2.2652,7.7591,0;-2.2091,8.464,0;-3.6765,.9423,0;-2.7351,.6049,0;-3.3745,.3029,0;3.1476,8.0988,0;2.2053,8.4334,0;2.8438,8.7372,0;1.5254,2.7122,0;1.7788,3.3724,0;2.4389,3.1189,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.4949,6.0327,0;.5526,6.3673,0;5.0617,1.5188,0;

Duplicates ChEBI2262

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2262.sdf

Formula	C₂₅H₃₄O₁₄
MW	558.54
InChIKey	WZCFCKSAJWMDCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.25
logP	0.1324
PSA	179.42
MR	126.315
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.77284
PM7_Total_Energy_ev	-7665.08921
PM7_Electronic_Energy_ev	-76003.09051
PM7_Dipole_Debye	1.08596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	512.52
PM7_COSMO_Volue_cubic_ang	649.65
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	9.698
PM7_Global_Hardness_ev	4.849
PM7_Global_Softness_ev	0.20622808826562178
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.21225
PM7_Electrophilicity_ev	2.518391833367705
OPENEYE_Name	methyl (1~{S},4~{a}~{S},6~{R},7~{R},7~{a}~{S})-6-hydroxy-7-methyl-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2CC(C(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]([C@@H]2C)O)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/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3
InChI_3D	1S/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1
AuxInfo	1/0/N:23,22,20,19,21,24,8,1,25,11,7,5,4,6,9,2,12,16,10,14,13,15,3,17,18,30,28,27,29,33,26,34,38,31,36,35,37,32,39/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;s2s8;s9;s10;s8s11;;s13;s13;s14;s10;s15;s4;s5;s6;s7;s11;;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s12;s3s24;s4s13;s5s14;s6s15;s7s25;s17s18;s1;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;/rC:;.868,-.4979,0;.8674,-1.4979,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;2.3418,7.3237,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.7326,-2.9984,0;1.0237,6.2,0;.0011,-1.9974,0;-3.328,5.9327,0;-.2526,7.5038,0;-3.515,2.4778,0;2.9906,6.5628,0;0,1.0058,0;.4499,3.5458,0;4.5862,1.6733,0;1.7332,-1.9984,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.3584,7.1424,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;-4.7386,5.3048,0;-4.5601,4.3209,0;-5.1413,4.7236,0;-1.5042,8.4079,0;-2.2652,7.7591,0;-2.2091,8.464,0;-3.6765,.9423,0;-2.7351,.6049,0;-3.3745,.3029,0;3.1476,8.0988,0;2.2053,8.4334,0;2.8438,8.7372,0;1.5254,2.7122,0;1.7788,3.3724,0;2.4389,3.1189,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.4949,6.0327,0;.5526,6.3673,0;5.0617,1.5188,0;
Duplicates	ChEBI2262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2262.sdf