CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17309_m3 (13429)

Formula C₂₁H₂₅O₁₀P

MW 468.4

InChIKey QROUIGQWVUTWFM-VEJRCMCRNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 7

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 1.1942

PSA 149.69

MR 105.34

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.47892

PM7_Total_Energy_ev -6044.74315

PM7_Electronic_Energy_ev -55741.31764

PM7_Dipole_Debye 19.19064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.744

PM7_LUMO_Energy_ev 4.639

PM7_COSMO_Area_square_ang 372.73

PM7_COSMO_Volue_cubic_ang 503.11

PM7_Electron_Affinity_ev -4.639

PM7_Ionization_Energy_ev 0.744

PM7_Energy_Gap_ev 5.383

PM7_Global_Hardness_ev 2.6915

PM7_Global_Softness_ev 0.37154003343860303

PM7_Chemical_Potential_ev 1.9475

PM7_Electronigativity_ev -1.9475

PM7_Back_Donation_Energy_ev -0.672875

PM7_Electrophilicity_ev 0.7045803919747353

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{R},7~{R},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-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-8-yl]oxymethyl phosphate

SMILES C12=C(COC1=O)C3CC4C5(O4)C(C6(C(O6)C7C5(C3(CC2)C)O7)C(C)C)OCOP(=O)([O-])[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]3OCOP(=O)(O)O)C(C)C)O2)C

InChI 1/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/p-2/fC21H25O10P/q-2

InChI_3D 1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14+,15-,17+,18-,19+,20+,21+/m0/s1

AuxInfo 1/1/N:18,19,17,4,6,7,5,20,21,1,2,8,9,11,10,3,12,13,16,14,15,24,22,23,25,26,30,31,27,29,28,32/E:(1,2)(23,24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s2s7;s7;;s10;;s6s8;s9s12;s10s13s14;s11s12;s13;;;;s16s18s19;;;d3;;s3s5;s9s14;s10s15;s11s16;s12s20;s20;s22s23d25s31;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/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;-1.0842,5.2707,0;2.5,6.0801,0;-3.9032,6.2967,0;-2.6215,6.8944,0;-.4612,-1.7213,0;-3.3056,5.015,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;-.1445,4.9287,0;-2.0238,5.6127,0;-2.9635,5.9547,0;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;-1.2552,4.8008,0;-.9131,5.7405,0;2,6.0801,0;

Duplicates DB17309_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17309_m3.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17309_m3.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17309_m3.sdf

Formula	C₂₁H₂₅O₁₀P
MW	468.4
InChIKey	QROUIGQWVUTWFM-VEJRCMCRNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	7
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	1.1942
PSA	149.69
MR	105.34
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.47892
PM7_Total_Energy_ev	-6044.74315
PM7_Electronic_Energy_ev	-55741.31764
PM7_Dipole_Debye	19.19064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.744
PM7_LUMO_Energy_ev	4.639
PM7_COSMO_Area_square_ang	372.73
PM7_COSMO_Volue_cubic_ang	503.11
PM7_Electron_Affinity_ev	-4.639
PM7_Ionization_Energy_ev	0.744
PM7_Energy_Gap_ev	5.383
PM7_Global_Hardness_ev	2.6915
PM7_Global_Softness_ev	0.37154003343860303
PM7_Chemical_Potential_ev	1.9475
PM7_Electronigativity_ev	-1.9475
PM7_Back_Donation_Energy_ev	-0.672875
PM7_Electrophilicity_ev	0.7045803919747353
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{R},7~{R},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-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-8-yl]oxymethyl phosphate
SMILES	C12=C(COC1=O)C3CC4C5(O4)C(C6(C(O6)C7C5(C3(CC2)C)O7)C(C)C)OCOP(=O)([O-])[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]3OCOP(=O)(O)O)C(C)C)O2)C
InChI	1/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/p-2/fC21H25O10P/q-2
InChI_3D	1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14+,15-,17+,18-,19+,20+,21+/m0/s1
AuxInfo	1/1/N:18,19,17,4,6,7,5,20,21,1,2,8,9,11,10,3,12,13,16,14,15,24,22,23,25,26,30,31,27,29,28,32/E:(1,2)(23,24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s2s7;s7;;s10;;s6s8;s9s12;s10s13s14;s11s12;s13;;;;s16s18s19;;;d3;;s3s5;s9s14;s10s15;s11s16;s12s20;s20;s22s23d25s31;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/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;-1.0842,5.2707,0;2.5,6.0801,0;-3.9032,6.2967,0;-2.6215,6.8944,0;-.4612,-1.7213,0;-3.3056,5.015,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;-.1445,4.9287,0;-2.0238,5.6127,0;-2.9635,5.9547,0;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;-1.2552,4.8008,0;-.9131,5.7405,0;2,6.0801,0;
Duplicates	DB17309_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17309_m3.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17309_m3.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17309_m3.sdf