CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2319 (549)

Formula C₂₄H₃₄O₁₁

MW 498.53

InChIKey WRILMBKQMSIVJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 2.0085

PSA 132.89

MR 119.061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.99909

PM7_Total_Energy_ev -6656.32995

PM7_Electronic_Energy_ev -64474.00641

PM7_Dipole_Debye 3.86198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 476.92

PM7_COSMO_Volue_cubic_ang 602.65

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 9.547

PM7_Global_Hardness_ev 4.7735

PM7_Global_Softness_ev 0.20948989211270555

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -1.193375

PM7_Electrophilicity_ev 1.8227099874306065

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

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

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3

InChI_3D 1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22-,23+,24+/m1/s1

AuxInfo 1/0/N:23,18,22,20,19,21,8,7,1,24,11,2,6,4,3,5,9,15,10,13,12,14,16,17,28,26,25,27,34,29,32,31,33,30,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s7;s2s7;s9;s8s10;;s12;s12;s13;s10;s14;s2;s3;s4;s5;s6;s11;s15;d3;d4;d5;d6;s1s16;s15s17;s3s12;s4s13;s5s14;s6s24;s16s17;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;.868,-.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;.8674,-1.4979,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.0237,6.2,0;-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;-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;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-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;1.4949,6.0327,0;.5526,6.3673,0;

Duplicates ChEBI2319;ChEBI5966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2319.sdf

Formula	C₂₄H₃₄O₁₁
MW	498.53
InChIKey	WRILMBKQMSIVJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	2.0085
PSA	132.89
MR	119.061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.99909
PM7_Total_Energy_ev	-6656.32995
PM7_Electronic_Energy_ev	-64474.00641
PM7_Dipole_Debye	3.86198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	476.92
PM7_COSMO_Volue_cubic_ang	602.65
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	9.547
PM7_Global_Hardness_ev	4.7735
PM7_Global_Softness_ev	0.20948989211270555
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-1.193375
PM7_Electrophilicity_ev	1.8227099874306065
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{R},7~{a}~{R})-4,7-dimethyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
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
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3
InChI_3D	1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22-,23+,24+/m1/s1
AuxInfo	1/0/N:23,18,22,20,19,21,8,7,1,24,11,2,6,4,3,5,9,15,10,13,12,14,16,17,28,26,25,27,34,29,32,31,33,30,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s7;s2s7;s9;s8s10;;s12;s12;s13;s10;s14;s2;s3;s4;s5;s6;s11;s15;d3;d4;d5;d6;s1s16;s15s17;s3s12;s4s13;s5s14;s6s24;s16s17;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;.868,-.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;.8674,-1.4979,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.0237,6.2,0;-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;-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;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-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;1.4949,6.0327,0;.5526,6.3673,0;
Duplicates	ChEBI2319;ChEBI5966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2319.sdf