CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08059 (7591)

Formula C₂₃H₂₄O₈

MW 428.44

InChIKey QDLHCMPXEPAAMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.5364

PSA 109.11

MR 105.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.13669

PM7_Total_Energy_ev -5509.71842

PM7_Electronic_Energy_ev -50252.18979

PM7_Dipole_Debye 2.92393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 377.25

PM7_COSMO_Volue_cubic_ang 487.94

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -5.781

PM7_Electronigativity_ev 5.781

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 3.8752273886827457

OPENEYE_Name [(1~{R},3~{R},5~{S},9~{R},18~{S})-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl] acetate

SMILES c1c2c3c(o1)C(=O)C4=C(C3(C(OC2=O)COC)C)C(CC5(C4CCC5=O)C)OC(=O)C

Canonical_SMILES COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2

InChI 1/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3

InChI_3D 1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

AuxInfo 1/0/N:19,21,20,22,12,11,13,1,23,10,2,14,15,9,16,7,3,8,6,4,5,18,17,27,26,25,24,31,28,30,29/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;s4;s6;d7;;;s9;s11;;s7s12;s8s13;;s3s8s16;s9s13s14;s10;s17;s18;;s16;d5;d6;d9;d10;s1s4;s5s16;s10s15;s22s23;s1;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.309,-.9511,0;.5,-1.5388,0;1.4135,-1.1321,0;-1.2226,-1.3578,0;2.2226,-1.7199,0;2.118,-2.7144,0;1.2045,-3.1211,0;3.7361,-4.7035,0;-.6648,-5.7583,0;4.4052,-3.9603,0;3.9052,-3.0943,0;1.909,-4.7035,0;2.9271,-3.3022,0;1.1,-4.1157,0;-.5181,-2.9401,0;.3955,-2.5334,0;2.8225,-4.2967,0;-1.1031,-6.6571,0;1.309,-2.1266,0;2.8225,-6.0467,0;-2.6761,-5.0241,0;-1.2374,-3.6348,0;-2.0316,-.77,0;3.1361,-1.3132,0;3.944,-5.6816,0;-1.2239,-4.9293,0;1.309,-.1376,0;-1.3271,-2.3523,0;.3328,-5.6886,0;-1.9568,-4.3294,0;-.2939,.4045,0;4.8097,-3.6664,0;4.7398,-4.3319,0;3.7507,-2.6188,0;4.362,-2.8909,0;2.1886,-5.118,0;1.5493,-5.0508,0;2.4703,-3.5056,0;.6193,-3.9779,0;-.2385,-3.3546,0;-1.5525,-6.4379,0;-.6537,-6.8763,0;-1.3223,-7.1065,0;1.1056,-1.6699,0;1.5124,-2.5834,0;1.7658,-1.9233,0;2.3225,-6.0467,0;3.3225,-6.0467,0;2.8225,-6.5467,0;-3.0234,-4.6644,0;-2.3288,-5.3837,0;-3.0358,-5.3714,0;-1.5847,-3.2751,0;-.8901,-3.9944,0;

Duplicates DB08059

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08059.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08059.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08059.sdf

Formula	C₂₃H₂₄O₈
MW	428.44
InChIKey	QDLHCMPXEPAAMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.5364
PSA	109.11
MR	105.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.13669
PM7_Total_Energy_ev	-5509.71842
PM7_Electronic_Energy_ev	-50252.18979
PM7_Dipole_Debye	2.92393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	377.25
PM7_COSMO_Volue_cubic_ang	487.94
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-5.781
PM7_Electronigativity_ev	5.781
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	3.8752273886827457
OPENEYE_Name	[(1~{R},3~{R},5~{S},9~{R},18~{S})-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl] acetate
SMILES	c1c2c3c(o1)C(=O)C4=C(C3(C(OC2=O)COC)C)C(CC5(C4CCC5=O)C)OC(=O)C
Canonical_SMILES	COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2
InChI	1/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3
InChI_3D	1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
AuxInfo	1/0/N:19,21,20,22,12,11,13,1,23,10,2,14,15,9,16,7,3,8,6,4,5,18,17,27,26,25,24,31,28,30,29/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;s4;s6;d7;;;s9;s11;;s7s12;s8s13;;s3s8s16;s9s13s14;s10;s17;s18;;s16;d5;d6;d9;d10;s1s4;s5s16;s10s15;s22s23;s1;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.309,-.9511,0;.5,-1.5388,0;1.4135,-1.1321,0;-1.2226,-1.3578,0;2.2226,-1.7199,0;2.118,-2.7144,0;1.2045,-3.1211,0;3.7361,-4.7035,0;-.6648,-5.7583,0;4.4052,-3.9603,0;3.9052,-3.0943,0;1.909,-4.7035,0;2.9271,-3.3022,0;1.1,-4.1157,0;-.5181,-2.9401,0;.3955,-2.5334,0;2.8225,-4.2967,0;-1.1031,-6.6571,0;1.309,-2.1266,0;2.8225,-6.0467,0;-2.6761,-5.0241,0;-1.2374,-3.6348,0;-2.0316,-.77,0;3.1361,-1.3132,0;3.944,-5.6816,0;-1.2239,-4.9293,0;1.309,-.1376,0;-1.3271,-2.3523,0;.3328,-5.6886,0;-1.9568,-4.3294,0;-.2939,.4045,0;4.8097,-3.6664,0;4.7398,-4.3319,0;3.7507,-2.6188,0;4.362,-2.8909,0;2.1886,-5.118,0;1.5493,-5.0508,0;2.4703,-3.5056,0;.6193,-3.9779,0;-.2385,-3.3546,0;-1.5525,-6.4379,0;-.6537,-6.8763,0;-1.3223,-7.1065,0;1.1056,-1.6699,0;1.5124,-2.5834,0;1.7658,-1.9233,0;2.3225,-6.0467,0;3.3225,-6.0467,0;2.8225,-6.5467,0;-3.0234,-4.6644,0;-2.3288,-5.3837,0;-3.0358,-5.3714,0;-1.5847,-3.2751,0;-.8901,-3.9944,0;
Duplicates	DB08059
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08059.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08059.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08059.sdf