CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04060 (4359)

Formula C₁₁H₁₆NO₇P

MW 305.22

InChIKey MUWYCJQCZPFLFI-DKEGQAFTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -0.0165

PSA 138.89

MR 68.4276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.4028

PM7_Total_Energy_ev -3999.35063

PM7_Electronic_Energy_ev -25970.99899

PM7_Dipole_Debye 4.94355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 291.55

PM7_COSMO_Volue_cubic_ang 324.55

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.518511488970588

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-methyl-6-oxo-1~{H}-pyridin-3-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c[nH]c(=O)c1C)C2CC(C(O2)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1c[nH]c(=O)c(c1)C

InChI 1/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/f/h12,15-16H

InChI_3D 1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1

AuxInfo 1/1/N:10,1,6,2,11,4,3,8,7,9,5,12,16,13,14,17,18,19,15,20/E:(15,16,17)/F:10,1,6,2,11,4,3,8,7,9,5,12,16,13,17,18,14,19,15,20/E:(15,16)/rA:36cCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s4;;s3s6;s6;s8;s4;s9;s2s5;d5;;s7s9;s8;;;s11;d14s17s18s19;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s16;s17;s18;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-2.6846,-.3103,0;-1.7328,-.0038,0;-2.6846,-1.3118,0;-1.7328,-1.6236,0;1.7328,-.0038,0;-.2181,-2.5001,0;0,2.0104,0;1.735,2.0001,0;2.3784,-4.0028,0;-1.142,-.811,0;-3.0511,-3.023,0;1.012,-4.3674,0;2.0138,-2.6364,0;.6474,-3.001,0;1.5129,-3.5019,0;0,-.5,0;-1.3012,1.7514,0;-3.1819,-.3621,0;-2.7877,.179,0;-1.9359,.4531,0;-3.1818,-1.2591,0;-1.9369,-2.08,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.0323,-2.0674,0;-.4686,-2.9329,0;0,2.5104,0;-3.5269,-3.1767,0;1.2615,-4.8007,0;1.7642,-2.2031,0;

Duplicates DB04060

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04060.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04060.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04060.sdf

Formula	C₁₁H₁₆NO₇P
MW	305.22
InChIKey	MUWYCJQCZPFLFI-DKEGQAFTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-0.0165
PSA	138.89
MR	68.4276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.4028
PM7_Total_Energy_ev	-3999.35063
PM7_Electronic_Energy_ev	-25970.99899
PM7_Dipole_Debye	4.94355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	291.55
PM7_COSMO_Volue_cubic_ang	324.55
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.518511488970588
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-methyl-6-oxo-1~{H}-pyridin-3-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c[nH]c(=O)c1C)C2CC(C(O2)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1c[nH]c(=O)c(c1)C
InChI	1/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/f/h12,15-16H
InChI_3D	1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1
AuxInfo	1/1/N:10,1,6,2,11,4,3,8,7,9,5,12,16,13,14,17,18,19,15,20/E:(15,16,17)/F:10,1,6,2,11,4,3,8,7,9,5,12,16,13,17,18,14,19,15,20/E:(15,16)/rA:36cCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s4;;s3s6;s6;s8;s4;s9;s2s5;d5;;s7s9;s8;;;s11;d14s17s18s19;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s16;s17;s18;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-2.6846,-.3103,0;-1.7328,-.0038,0;-2.6846,-1.3118,0;-1.7328,-1.6236,0;1.7328,-.0038,0;-.2181,-2.5001,0;0,2.0104,0;1.735,2.0001,0;2.3784,-4.0028,0;-1.142,-.811,0;-3.0511,-3.023,0;1.012,-4.3674,0;2.0138,-2.6364,0;.6474,-3.001,0;1.5129,-3.5019,0;0,-.5,0;-1.3012,1.7514,0;-3.1819,-.3621,0;-2.7877,.179,0;-1.9359,.4531,0;-3.1818,-1.2591,0;-1.9369,-2.08,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.0323,-2.0674,0;-.4686,-2.9329,0;0,2.5104,0;-3.5269,-3.1767,0;1.2615,-4.8007,0;1.7642,-2.2031,0;
Duplicates	DB04060
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04060.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04060.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04060.sdf