CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07394 (6833)

Formula C₂₅H₃₂O₈

MW 460.52

InChIKey QXCOFYWOWZJFEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.1

PSA 104.43

MR 122.956

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.80582

PM7_Total_Energy_ev -5863.80045

PM7_Electronic_Energy_ev -49715.1882

PM7_Dipole_Debye 6.33456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 488.16

PM7_COSMO_Volue_cubic_ang 564.12

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.329444312483505

OPENEYE_Name [(1~{S},3~{S},4~{S},5~{S},7~{R},8~{S})-7-ethyl-4-hydroxy-3-[(1~{E},3~{E},5~{E})-6-(4-methoxy-3-methyl-6-oxo-pyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

SMILES c1c(c(c(oc1=O)C=CC=CC=CC2C(C3(C(C(O2)(C(O3)CC)C)OC(=O)C)C)O)C)OC

Canonical_SMILES CC[C@H]1O[C@@]2([C@@H]([C@@]1(C)O[C@H]([C@@H]2O)/C=C/C=C/C=C/c1oc(=O)cc(c1C)OC)OC(=O)C)C

InChI 1/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3

InChI_3D 1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1

AuxInfo 1/0/N:23,19,20,22,21,24,25,8,9,7,10,6,11,1,2,12,4,13,3,16,5,14,15,18,17,27,26,31,32,33,28,29,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;s11;s13;;;s14s15;s15s16;s2;s12;s17;s18;;;s16s23;d5;d12;s4s5;s13s18;s16s17;s14;s3s24;s12s15;s1;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:5.2085,5.4711,0;4.6073,3.8436,0;5.3746,4.485,0;3.6644,4.192,0;4.2656,5.8195,0;2.8971,3.5506,0;3.0689,2.5655,0;2.3017,1.9241,0;2.4735,.939,0;1.7063,.2976,0;.7672,.6414,0;-.3055,1.5682,0;;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;-1.5056,-.866,0;-1.5056,.8716,0;4.9054,2.1192,0;.4635,2.2074,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;-5.1811,.1848,0;7.0817,4.7775,0;-4.1881,.3031,0;4.0996,6.8056,0;-1.2436,1.9145,0;3.4887,5.1816,0;-.5,.8716,0;-2.4554,-.4956,0;1.1445,-1.4645,0;6.3126,4.1384,0;-.1363,.5826,0;5.5935,5.7901,0;2.4276,3.7225,0;3.5385,2.3936,0;1.8322,2.096,0;2.9431,.7671,0;1.7922,-.195,0;.6813,1.1339,0;.3827,-.3218,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;5.3981,2.2044,0;4.4127,2.034,0;4.9905,1.6265,0;.1439,2.5919,0;.848,2.5271,0;.7832,1.8229,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;-5.122,-.3117,0;-5.2402,.6813,0;-5.6776,.1257,0;7.4013,4.393,0;6.7622,5.1621,0;7.4663,5.0971,0;-4.129,-.1934,0;-4.2472,.7996,0;1.2313,-1.957,0;

Duplicates DB07394

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07394.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07394.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07394.sdf

Formula	C₂₅H₃₂O₈
MW	460.52
InChIKey	QXCOFYWOWZJFEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.1
PSA	104.43
MR	122.956
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.80582
PM7_Total_Energy_ev	-5863.80045
PM7_Electronic_Energy_ev	-49715.1882
PM7_Dipole_Debye	6.33456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	488.16
PM7_COSMO_Volue_cubic_ang	564.12
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.329444312483505
OPENEYE_Name	[(1~{S},3~{S},4~{S},5~{S},7~{R},8~{S})-7-ethyl-4-hydroxy-3-[(1~{E},3~{E},5~{E})-6-(4-methoxy-3-methyl-6-oxo-pyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
SMILES	c1c(c(c(oc1=O)C=CC=CC=CC2C(C3(C(C(O2)(C(O3)CC)C)OC(=O)C)C)O)C)OC
Canonical_SMILES	CC[C@H]1O[C@@]2([C@@H]([C@@]1(C)O[C@H]([C@@H]2O)/C=C/C=C/C=C/c1oc(=O)cc(c1C)OC)OC(=O)C)C
InChI	1/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3
InChI_3D	1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
AuxInfo	1/0/N:23,19,20,22,21,24,25,8,9,7,10,6,11,1,2,12,4,13,3,16,5,14,15,18,17,27,26,31,32,33,28,29,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;s11;s13;;;s14s15;s15s16;s2;s12;s17;s18;;;s16s23;d5;d12;s4s5;s13s18;s16s17;s14;s3s24;s12s15;s1;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:5.2085,5.4711,0;4.6073,3.8436,0;5.3746,4.485,0;3.6644,4.192,0;4.2656,5.8195,0;2.8971,3.5506,0;3.0689,2.5655,0;2.3017,1.9241,0;2.4735,.939,0;1.7063,.2976,0;.7672,.6414,0;-.3055,1.5682,0;;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;-1.5056,-.866,0;-1.5056,.8716,0;4.9054,2.1192,0;.4635,2.2074,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;-5.1811,.1848,0;7.0817,4.7775,0;-4.1881,.3031,0;4.0996,6.8056,0;-1.2436,1.9145,0;3.4887,5.1816,0;-.5,.8716,0;-2.4554,-.4956,0;1.1445,-1.4645,0;6.3126,4.1384,0;-.1363,.5826,0;5.5935,5.7901,0;2.4276,3.7225,0;3.5385,2.3936,0;1.8322,2.096,0;2.9431,.7671,0;1.7922,-.195,0;.6813,1.1339,0;.3827,-.3218,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;5.3981,2.2044,0;4.4127,2.034,0;4.9905,1.6265,0;.1439,2.5919,0;.848,2.5271,0;.7832,1.8229,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;-5.122,-.3117,0;-5.2402,.6813,0;-5.6776,.1257,0;7.4013,4.393,0;6.7622,5.1621,0;7.4663,5.0971,0;-4.129,-.1934,0;-4.2472,.7996,0;1.2313,-1.957,0;
Duplicates	DB07394
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07394.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07394.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07394.sdf