CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4459 (1763)

Formula C₂₅H₃₂O₁₄

MW 556.52

InChIKey CZTGVICQDJFDKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.07

logP 0.2913

PSA 171.72

MR 124.124

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.33739

PM7_Total_Energy_ev -7636.49532

PM7_Electronic_Energy_ev -74496.16986

PM7_Dipole_Debye 5.59289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev 0.452

PM7_COSMO_Area_square_ang 511.42

PM7_COSMO_Volue_cubic_ang 646.81

PM7_Electron_Affinity_ev -0.452

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 2.0086849318577724

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-[[(1~{S},2~{R},4~{R},5~{S},6~{S},10~{S})-5-acetoxy-7-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy]tetrahydropyran-2-yl]methyl acetate

SMILES C1=C(C2C(C3C(C2OC(=O)C)O3)C(O1)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)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]2O[C@H]2[C@H]3OC(=O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3

InChI_3D 1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1

AuxInfo 1/0/N:19,24,22,20,21,23,1,25,2,7,5,3,4,6,16,8,9,14,12,10,13,11,15,17,18,30,28,26,27,29,38,31,36,34,35,37,33,32,39/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s8;s9;s10;s8s11;;s13;s13;s14;s9;s15;s2;s3;s4;s5;s6;s7;s16;d3;d4;d5;d6;d7;s1s17;s10s11;s16s18;s3s12;s4s13;s5s14;s6s15;s7s25;s17s18;s1;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;/rC:3.291,3.3726,0;3.2949,4.3726,0;3.0987,7.3515,0;.2991,-1.706,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-2.8037,4.2529,0;2.4308,4.876,0;1.5629,4.3794,0;.8224,5.0514,0;1.2327,5.9634,0;2.2268,5.8549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;4.1629,4.8691,0;3.1026,8.3515,0;.9412,-2.4727,0;-3.0916,-.5589,0;3.4795,.0762,0;-3.1494,5.1912,0;-1.4725,3.1448,0;3.9628,6.8481,0;-.6859,-1.8787,0;-2.7875,-2.264,0;2.1516,-1.0358,0;-3.4435,3.4843,0;2.423,2.876,0;.2378,5.8627,0;0,2.0104,0;2.2307,6.8549,0;.642,-.7667,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.723,3.1209,0;2.4289,4.376,0;1.6171,4.8764,0;.4495,4.7183,0;1.2346,6.4634,0;2.7242,5.9052,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;3.9146,5.3031,0;4.4112,4.4352,0;4.5969,5.1174,0;3.6026,8.3495,0;2.6026,8.3535,0;3.1046,8.8515,0;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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;

Duplicates ChEBI4459

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4459.sdf

Formula	C₂₅H₃₂O₁₄
MW	556.52
InChIKey	CZTGVICQDJFDKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.07
logP	0.2913
PSA	171.72
MR	124.124
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.33739
PM7_Total_Energy_ev	-7636.49532
PM7_Electronic_Energy_ev	-74496.16986
PM7_Dipole_Debye	5.59289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	0.452
PM7_COSMO_Area_square_ang	511.42
PM7_COSMO_Volue_cubic_ang	646.81
PM7_Electron_Affinity_ev	-0.452
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	2.0086849318577724
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-[[(1~{S},2~{R},4~{R},5~{S},6~{S},10~{S})-5-acetoxy-7-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy]tetrahydropyran-2-yl]methyl acetate
SMILES	C1=C(C2C(C3C(C2OC(=O)C)O3)C(O1)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)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]2O[C@H]2[C@H]3OC(=O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3
InChI_3D	1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1
AuxInfo	1/0/N:19,24,22,20,21,23,1,25,2,7,5,3,4,6,16,8,9,14,12,10,13,11,15,17,18,30,28,26,27,29,38,31,36,34,35,37,33,32,39/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s8;s9;s10;s8s11;;s13;s13;s14;s9;s15;s2;s3;s4;s5;s6;s7;s16;d3;d4;d5;d6;d7;s1s17;s10s11;s16s18;s3s12;s4s13;s5s14;s6s15;s7s25;s17s18;s1;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;/rC:3.291,3.3726,0;3.2949,4.3726,0;3.0987,7.3515,0;.2991,-1.706,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-2.8037,4.2529,0;2.4308,4.876,0;1.5629,4.3794,0;.8224,5.0514,0;1.2327,5.9634,0;2.2268,5.8549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;4.1629,4.8691,0;3.1026,8.3515,0;.9412,-2.4727,0;-3.0916,-.5589,0;3.4795,.0762,0;-3.1494,5.1912,0;-1.4725,3.1448,0;3.9628,6.8481,0;-.6859,-1.8787,0;-2.7875,-2.264,0;2.1516,-1.0358,0;-3.4435,3.4843,0;2.423,2.876,0;.2378,5.8627,0;0,2.0104,0;2.2307,6.8549,0;.642,-.7667,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.723,3.1209,0;2.4289,4.376,0;1.6171,4.8764,0;.4495,4.7183,0;1.2346,6.4634,0;2.7242,5.9052,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;3.9146,5.3031,0;4.4112,4.4352,0;4.5969,5.1174,0;3.6026,8.3495,0;2.6026,8.3535,0;3.1046,8.8515,0;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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;
Duplicates	ChEBI4459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4459.sdf