CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03448 (3729)

Formula C₉H₁₃N₂O₈P

MW 308.18

InChIKey LXKGKXYIAAKOCT-TUWAVAMDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -1.7057

PSA 160.89

MR 64.0176

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.76726

PM7_Total_Energy_ev -4194.75521

PM7_Electronic_Energy_ev -26321.60075

PM7_Dipole_Debye 4.32265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 281.78

PM7_COSMO_Volue_cubic_ang 311.58

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 3.0656385686317162

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O

InChI 1/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/f/h10,15-16H

InChI_3D 1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,10,11,16,12,13,14,17,18,15,19,20/E:(15,16,17)/F:1,2,5,9,6,7,3,8,4,10,11,16,12,13,17,18,14,15,19,20/E:(15,16)/rA:33cCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;d3;d4;;s7s8;s9;;;s6;d14s17s18s19;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.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;.8674,-1.4976,0;2.6023,1.5026,0;-2.5665,6.5095,0;-.1273,2.406,0;-2.9192,1.9554,0;-2.4968,5.097,0;-1.154,6.5792,0;-1.0843,5.1667,0;-1.8254,5.8381,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.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;-2.9205,1.4554,0;-2.9856,5.2024,0;-.6653,6.4738,0;

Duplicates DB03448

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03448.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03448.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03448.sdf

Formula	C₉H₁₃N₂O₈P
MW	308.18
InChIKey	LXKGKXYIAAKOCT-TUWAVAMDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-1.7057
PSA	160.89
MR	64.0176
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.76726
PM7_Total_Energy_ev	-4194.75521
PM7_Electronic_Energy_ev	-26321.60075
PM7_Dipole_Debye	4.32265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	281.78
PM7_COSMO_Volue_cubic_ang	311.58
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	3.0656385686317162
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/f/h10,15-16H
InChI_3D	1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,10,11,16,12,13,14,17,18,15,19,20/E:(15,16,17)/F:1,2,5,9,6,7,3,8,4,10,11,16,12,13,17,18,14,15,19,20/E:(15,16)/rA:33cCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;d3;d4;;s7s8;s9;;;s6;d14s17s18s19;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.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;.8674,-1.4976,0;2.6023,1.5026,0;-2.5665,6.5095,0;-.1273,2.406,0;-2.9192,1.9554,0;-2.4968,5.097,0;-1.154,6.5792,0;-1.0843,5.1667,0;-1.8254,5.8381,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.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;-2.9205,1.4554,0;-2.9856,5.2024,0;-.6653,6.4738,0;
Duplicates	DB03448
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03448.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03448.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03448.sdf