CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03249 (3529)

Formula C₁₂H₁₉N₂O₈P

MW 350.26

InChIKey MCXXETKRWYMFCI-UKWKIAPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.4972

PSA 149.89

MR 78.5208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.28442

PM7_Total_Energy_ev -4644.22322

PM7_Electronic_Energy_ev -33585.46823

PM7_Dipole_Debye 7.76908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 325.5

PM7_COSMO_Volue_cubic_ang 378.27

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.8793565526407026

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R})-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)COP(=O)(O)O)C)OC)C

Canonical_SMILES CO[C@@H]1[C@H](C)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O

InChI 1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/f/h13,17-18H

InChI_3D 1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:9,10,11,1,12,2,5,7,6,3,8,4,13,14,15,16,17,19,20,21,22,18,23/E:(17,18,19)/F:9,10,11,1,12,2,5,7,6,3,8,4,13,14,15,16,19,20,17,21,22,18,23/E:(17,18)/rA:42cCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s5;;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s6s11;s12;d17s19s20s22;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;.4984,5.4098,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;6.3888,.9592,0;1.8666,2.4083,0;5.0237,.5898,0;6.0194,2.3243,0;-1.0042,2.9527,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.0939,5.1159,0;.9028,5.7038,0;.2044,5.8143,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;5.2748,.1574,0;5.7683,2.7567,0;

Duplicates DB03249

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03249.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03249.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03249.sdf

Formula	C₁₂H₁₉N₂O₈P
MW	350.26
InChIKey	MCXXETKRWYMFCI-UKWKIAPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.4972
PSA	149.89
MR	78.5208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.28442
PM7_Total_Energy_ev	-4644.22322
PM7_Electronic_Energy_ev	-33585.46823
PM7_Dipole_Debye	7.76908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	325.5
PM7_COSMO_Volue_cubic_ang	378.27
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.8793565526407026
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R})-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)COP(=O)(O)O)C)OC)C
Canonical_SMILES	CO[C@@H]1[C@H](C)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O
InChI	1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/f/h13,17-18H
InChI_3D	1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:9,10,11,1,12,2,5,7,6,3,8,4,13,14,15,16,17,19,20,21,22,18,23/E:(17,18,19)/F:9,10,11,1,12,2,5,7,6,3,8,4,13,14,15,16,19,20,17,21,22,18,23/E:(17,18)/rA:42cCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s5;;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s6s11;s12;d17s19s20s22;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;.4984,5.4098,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;6.3888,.9592,0;1.8666,2.4083,0;5.0237,.5898,0;6.0194,2.3243,0;-1.0042,2.9527,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.0939,5.1159,0;.9028,5.7038,0;.2044,5.8143,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;5.2748,.1574,0;5.7683,2.7567,0;
Duplicates	DB03249
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03249.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03249.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03249.sdf