CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2316 (547)

Formula C₂₅H₃₄O₁₃

MW 542.54

InChIKey YAAQITKFMRGHMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.6

logP 1.1616

PSA 159.19

MR 125.153

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.34426

PM7_Total_Energy_ev -7369.71637

PM7_Electronic_Energy_ev -72176.65059

PM7_Dipole_Debye 1.47881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.738

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 505.14

PM7_COSMO_Volue_cubic_ang 638.08

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.738

PM7_Energy_Gap_ev 9.714

PM7_Global_Hardness_ev 4.857

PM7_Global_Softness_ev 0.20588840848260243

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.21425

PM7_Electrophilicity_ev 2.452559295861643

OPENEYE_Name methyl (1~{S},4~{a}~{S},7~{R},7~{a}~{R})-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(C2CCC(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)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/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3

InChI_3D 1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16-,18-,19-,20-,21+,22-,24+,25+/m1/s1

AuxInfo 1/0/N:23,22,20,19,21,24,9,8,1,25,12,7,5,4,6,10,2,16,11,14,13,15,3,17,18,30,28,27,29,26,33,37,31,35,34,36,32,38/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;s8;s2s8;s10;s9s11;;s13;s13;s14;s11;s15;s4;s5;s6;s7;s12;;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s3s24;s4s13;s5s14;s6s15;s7s25;s17s18;s1;s8;s8;s9;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;/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;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-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;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;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-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;2.4389,3.1189,0;1.7788,3.3724,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.4949,6.0327,0;.5526,6.3673,0;

Duplicates ChEBI2316;ChEBI4419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2316.sdf

Formula	C₂₅H₃₄O₁₃
MW	542.54
InChIKey	YAAQITKFMRGHMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.6
logP	1.1616
PSA	159.19
MR	125.153
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.34426
PM7_Total_Energy_ev	-7369.71637
PM7_Electronic_Energy_ev	-72176.65059
PM7_Dipole_Debye	1.47881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.738
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	505.14
PM7_COSMO_Volue_cubic_ang	638.08
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.738
PM7_Energy_Gap_ev	9.714
PM7_Global_Hardness_ev	4.857
PM7_Global_Softness_ev	0.20588840848260243
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.21425
PM7_Electrophilicity_ev	2.452559295861643
OPENEYE_Name	methyl (1~{S},4~{a}~{S},7~{R},7~{a}~{R})-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(C2CCC(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)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/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3
InChI_3D	1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16-,18-,19-,20-,21+,22-,24+,25+/m1/s1
AuxInfo	1/0/N:23,22,20,19,21,24,9,8,1,25,12,7,5,4,6,10,2,16,11,14,13,15,3,17,18,30,28,27,29,26,33,37,31,35,34,36,32,38/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;s8;s2s8;s10;s9s11;;s13;s13;s14;s11;s15;s4;s5;s6;s7;s12;;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s3s24;s4s13;s5s14;s6s15;s7s25;s17s18;s1;s8;s8;s9;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;/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;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-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;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;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-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;2.4389,3.1189,0;1.7788,3.3724,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.4949,6.0327,0;.5526,6.3673,0;
Duplicates	ChEBI2316;ChEBI4419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2316.sdf