CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12025 (9759)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey DFBIRQPKNDILPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 7

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 1.1031

PSA 84.12

MR 88.5378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.89438

PM7_Total_Energy_ev -4548.72308

PM7_Electronic_Energy_ev -38813.63348

PM7_Dipole_Debye 5.46787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.302

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 330.63

PM7_COSMO_Volue_cubic_ang 418.1

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 10.302

PM7_Energy_Gap_ev 9.781

PM7_Global_Hardness_ev 4.8905

PM7_Global_Softness_ev 0.2044780697270218

PM7_Chemical_Potential_ev -5.4115

PM7_Electronigativity_ev 5.4115

PM7_Back_Donation_Energy_ev -1.222625

PM7_Electrophilicity_ev 2.994001865862386

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},7~{S},8~{R},9~{S},11~{S},13~{S})-8-hydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one

SMILES C12=C(COC1=O)C3CC4C5(O4)C(C6(C(O6)C7C5(C3(CC2)C)O7)C(C)C)O

Canonical_SMILES O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@H]1O[C@]1([C@H]3O)C(C)C)O2)C

InChI 1/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3

InChI_3D 1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18+,19+,20+/m0/s1

AuxInfo 1/0/N:18,19,17,4,6,7,5,20,1,2,8,9,11,10,3,12,13,16,14,15,21,26,22,23,25,24/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s2s7;s7;;s10;;s6s8;s9s12;s10s13s14;s11s12;s13;;;s16s18s19;d3;s3s5;s9s14;s10s15;s11s16;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s26;/rC:;-.5,.866,0;-.6691,-.7431,0;1,0,0;-1.4781,.6581,0;1.5,.866,0;-.5,2.5981,0;0,1.7321,0;0,3.4641,0;2.5,2.5981,0;3,3.4641,0;1.5,4.3301,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;2.5,4.3301,0;.5,.866,0;3.5,6.0801,0;2.5,7.0801,0;2.5,6.0801,0;-.4612,-1.7213,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;-.1445,4.9287,0;1.4698,-.171,0;.9132,-.4924,0;-1.9781,.6581,0;-1.5304,1.1554,0;1.883,1.1874,0;1.883,.5446,0;-.883,2.2767,0;-.883,2.9195,0;.25,2.1651,0;-.433,3.7141,0;2.933,2.3481,0;3.433,3.2141,0;1.5868,4.8225,0;.933,.616,0;.25,.433,0;.067,1.116,0;3.5,6.5801,0;4,6.0801,0;3.5,5.5801,0;2,7.0801,0;3,7.0801,0;2.5,7.5801,0;2,6.0801,0;-.2313,5.4211,0;

Duplicates DB12025

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12025.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12025.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12025.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	DFBIRQPKNDILPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	7
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	1.1031
PSA	84.12
MR	88.5378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.89438
PM7_Total_Energy_ev	-4548.72308
PM7_Electronic_Energy_ev	-38813.63348
PM7_Dipole_Debye	5.46787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.302
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	330.63
PM7_COSMO_Volue_cubic_ang	418.1
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	10.302
PM7_Energy_Gap_ev	9.781
PM7_Global_Hardness_ev	4.8905
PM7_Global_Softness_ev	0.2044780697270218
PM7_Chemical_Potential_ev	-5.4115
PM7_Electronigativity_ev	5.4115
PM7_Back_Donation_Energy_ev	-1.222625
PM7_Electrophilicity_ev	2.994001865862386
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},7~{S},8~{R},9~{S},11~{S},13~{S})-8-hydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one
SMILES	C12=C(COC1=O)C3CC4C5(O4)C(C6(C(O6)C7C5(C3(CC2)C)O7)C(C)C)O
Canonical_SMILES	O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@H]1O[C@]1([C@H]3O)C(C)C)O2)C
InChI	1/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3
InChI_3D	1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18+,19+,20+/m0/s1
AuxInfo	1/0/N:18,19,17,4,6,7,5,20,1,2,8,9,11,10,3,12,13,16,14,15,21,26,22,23,25,24/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s2s7;s7;;s10;;s6s8;s9s12;s10s13s14;s11s12;s13;;;s16s18s19;d3;s3s5;s9s14;s10s15;s11s16;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s26;/rC:;-.5,.866,0;-.6691,-.7431,0;1,0,0;-1.4781,.6581,0;1.5,.866,0;-.5,2.5981,0;0,1.7321,0;0,3.4641,0;2.5,2.5981,0;3,3.4641,0;1.5,4.3301,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;2.5,4.3301,0;.5,.866,0;3.5,6.0801,0;2.5,7.0801,0;2.5,6.0801,0;-.4612,-1.7213,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;-.1445,4.9287,0;1.4698,-.171,0;.9132,-.4924,0;-1.9781,.6581,0;-1.5304,1.1554,0;1.883,1.1874,0;1.883,.5446,0;-.883,2.2767,0;-.883,2.9195,0;.25,2.1651,0;-.433,3.7141,0;2.933,2.3481,0;3.433,3.2141,0;1.5868,4.8225,0;.933,.616,0;.25,.433,0;.067,1.116,0;3.5,6.5801,0;4,6.0801,0;3.5,5.5801,0;2,7.0801,0;3,7.0801,0;2.5,7.5801,0;2,6.0801,0;-.2313,5.4211,0;
Duplicates	DB12025
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12025.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12025.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12025.sdf