CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07652 (7137)

Formula C₁₂H₁₅F₂O₆P

MW 324.22

InChIKey NMMWBGNJJMNAIJ-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.5734

PSA 106.03

MR 67.7229

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.86706

PM7_Total_Energy_ev -4558.25034

PM7_Electronic_Energy_ev -28869.30969

PM7_Dipole_Debye 4.40529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 294.07

PM7_COSMO_Volue_cubic_ang 335.6

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.887185960856006

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2,4-difluoro-5-methyl-phenyl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c(cc(c1C)F)F)C2CC(C(O2)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1cc(C)c(cc1F)F

InChI 1/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1

AuxInfo 1/1/N:11,1,2,7,12,4,3,6,5,9,8,10,20,19,15,13,16,17,18,14,21/E:(16,17,18)/F:11,1,2,7,12,4,3,6,5,9,8,10,20,19,15,16,17,13,18,14,21/E:(16,17)/rA:36cCCCCCCCCCCCCOOOOOOFFPHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;s7;s9;s4;s10;;s8s10;s9;;;s12;s5;s6;d13s16s17s18;s1;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s15;s16;s17;/rC:-.3064,2.6824,0;-2.3116,2.6826,0;-.8077,1.8171,0;-.8103,3.5522,0;-1.8078,1.8128,0;-1.8154,3.5567,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-.309,4.4175,0;2.1899,2.4664,0;3.6927,5.0629,0;.5008,1.5426,0;2.7127,-.3666,0;4.0572,3.6965,0;2.3263,4.6983,0;2.6908,3.3319,0;-2.3053,.9453,0;-2.3166,4.4221,0;3.1918,4.1974,0;.1936,2.6824,0;-2.8116,2.6804,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;.9488,-.4972,0;1.7697,.7476,0;.1237,4.1668,0;-.7416,4.6682,0;-.0583,4.8501,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;4.4905,3.946,0;1.893,4.4488,0;

Duplicates DB07652

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07652.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07652.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07652.sdf

Formula	C₁₂H₁₅F₂O₆P
MW	324.22
InChIKey	NMMWBGNJJMNAIJ-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.5734
PSA	106.03
MR	67.7229
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.86706
PM7_Total_Energy_ev	-4558.25034
PM7_Electronic_Energy_ev	-28869.30969
PM7_Dipole_Debye	4.40529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	294.07
PM7_COSMO_Volue_cubic_ang	335.6
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.887185960856006
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2,4-difluoro-5-methyl-phenyl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(cc(c1C)F)F)C2CC(C(O2)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1cc(C)c(cc1F)F
InChI	1/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
AuxInfo	1/1/N:11,1,2,7,12,4,3,6,5,9,8,10,20,19,15,13,16,17,18,14,21/E:(16,17,18)/F:11,1,2,7,12,4,3,6,5,9,8,10,20,19,15,16,17,13,18,14,21/E:(16,17)/rA:36cCCCCCCCCCCCCOOOOOOFFPHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;s7;s9;s4;s10;;s8s10;s9;;;s12;s5;s6;d13s16s17s18;s1;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s15;s16;s17;/rC:-.3064,2.6824,0;-2.3116,2.6826,0;-.8077,1.8171,0;-.8103,3.5522,0;-1.8078,1.8128,0;-1.8154,3.5567,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-.309,4.4175,0;2.1899,2.4664,0;3.6927,5.0629,0;.5008,1.5426,0;2.7127,-.3666,0;4.0572,3.6965,0;2.3263,4.6983,0;2.6908,3.3319,0;-2.3053,.9453,0;-2.3166,4.4221,0;3.1918,4.1974,0;.1936,2.6824,0;-2.8116,2.6804,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;.9488,-.4972,0;1.7697,.7476,0;.1237,4.1668,0;-.7416,4.6682,0;-.0583,4.8501,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;4.4905,3.946,0;1.893,4.4488,0;
Duplicates	DB07652
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07652.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07652.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07652.sdf