CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04280 (4595)

Formula C₉H₁₅N₂O₈P

MW 310.2

InChIKey ILSIYJVILUIVPM-TUWAVAMDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.66

logP -1.3044

PSA 158.6

MR 70.2724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.20959

PM7_Total_Energy_ev -4221.6154

PM7_Electronic_Energy_ev -27555.75492

PM7_Dipole_Debye 4.72724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 279.62

PM7_COSMO_Volue_cubic_ang 313.95

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.6810085785674627

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

SMILES C1=CN(C(=O)NC1O)C2CC(C(O2)COP(=O)(O)O)O

Canonical_SMILES O[C@@H]1C=CN(C(=O)N1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O

InChI 1/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/f/h10,15-16H

InChI_3D 1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1

AuxInfo 1/1/N:1,2,4,9,6,7,5,8,3,10,11,16,15,12,13,17,18,19,14,20/E:(15,16,17)/F:1,2,4,9,6,7,5,8,3,10,11,16,15,12,17,18,13,19,14,20/E:(15,16)/rA:35cCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;;;s1;s4;s6;s4;s7;s3s5;s2s3s8;d3;;s7s8;s5;s6;;;s9;d13s17s18s19;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;s18;/rC:;0,1.0051,0;1.7348,1.0051,0;1.0793,3.4898,0;.8674,-.4976,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;1.5095,-1.2642,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5464,-.8809,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;1.338,-1.7339,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates DB04280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04280.sdf

Formula	C₉H₁₅N₂O₈P
MW	310.2
InChIKey	ILSIYJVILUIVPM-TUWAVAMDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.66
logP	-1.3044
PSA	158.6
MR	70.2724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.20959
PM7_Total_Energy_ev	-4221.6154
PM7_Electronic_Energy_ev	-27555.75492
PM7_Dipole_Debye	4.72724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	279.62
PM7_COSMO_Volue_cubic_ang	313.95
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.6810085785674627
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-[(6~{R})-6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1=CN(C(=O)NC1O)C2CC(C(O2)COP(=O)(O)O)O
Canonical_SMILES	O[C@@H]1C=CN(C(=O)N1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O
InChI	1/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/f/h10,15-16H
InChI_3D	1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
AuxInfo	1/1/N:1,2,4,9,6,7,5,8,3,10,11,16,15,12,13,17,18,19,14,20/E:(15,16,17)/F:1,2,4,9,6,7,5,8,3,10,11,16,15,12,17,18,13,19,14,20/E:(15,16)/rA:35cCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;;;s1;s4;s6;s4;s7;s3s5;s2s3s8;d3;;s7s8;s5;s6;;;s9;d13s17s18s19;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;s18;/rC:;0,1.0051,0;1.7348,1.0051,0;1.0793,3.4898,0;.8674,-.4976,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;1.5095,-1.2642,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5464,-.8809,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;1.338,-1.7339,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	DB04280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04280.sdf