CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17260 (13412)

Formula C₂₁H₂₇O₁₀P

MW 470.41

InChIKey QROUIGQWVUTWFM-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.1942

PSA 149.69

MR 105.34

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.70622

PM7_Total_Energy_ev -6071.37293

PM7_Electronic_Energy_ev -54026.86031

PM7_Dipole_Debye 4.83226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 411.37

PM7_COSMO_Volue_cubic_ang 514.71

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.8923139686684074

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 dihydrogen 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)/f/h23-24H

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:18,19,17,4,6,7,5,20,21,1,2,8,9,11,10,3,12,13,16,14,15,22,23,28,29,24,30,31,25,27,26,32/E:(1,2)(23,24,25)/F:18,19,17,4,6,7,5,20,21,1,2,8,9,11,10,3,12,13,16,14,15,22,28,29,23,24,30,31,25,27,26,32/E:(1,2)(23,24)/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s2s7;s7;;s10;;s6s8;s9s12;s10s13s14;s11s12;s13;;;;s16s18s19;d3;;s3s5;s9s14;s10s15;s11s16;;;s12s20;s20;d23s28s29s31;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;s28;s29;/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;-.4612,-1.7213,0;-3.9032,6.2967,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;-2.6215,6.8944,0;-3.3056,5.015,0;-.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;-2.9429,7.2774,0;-2.9842,4.632,0;

Duplicates DB17260

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17260.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17260.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17260.sdf

Formula	C₂₁H₂₇O₁₀P
MW	470.41
InChIKey	QROUIGQWVUTWFM-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.1942
PSA	149.69
MR	105.34
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.70622
PM7_Total_Energy_ev	-6071.37293
PM7_Electronic_Energy_ev	-54026.86031
PM7_Dipole_Debye	4.83226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	411.37
PM7_COSMO_Volue_cubic_ang	514.71
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.8923139686684074
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 dihydrogen 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)/f/h23-24H
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:18,19,17,4,6,7,5,20,21,1,2,8,9,11,10,3,12,13,16,14,15,22,23,28,29,24,30,31,25,27,26,32/E:(1,2)(23,24,25)/F:18,19,17,4,6,7,5,20,21,1,2,8,9,11,10,3,12,13,16,14,15,22,28,29,23,24,30,31,25,27,26,32/E:(1,2)(23,24)/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s2s7;s7;;s10;;s6s8;s9s12;s10s13s14;s11s12;s13;;;;s16s18s19;d3;;s3s5;s9s14;s10s15;s11s16;;;s12s20;s20;d23s28s29s31;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;s28;s29;/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;-.4612,-1.7213,0;-3.9032,6.2967,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;-2.6215,6.8944,0;-3.3056,5.015,0;-.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;-2.9429,7.2774,0;-2.9842,4.632,0;
Duplicates	DB17260
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17260.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17260.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17260.sdf