CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03150 (3425)

Formula C₁₀H₁₅N₂O₇P

MW 306.21

InChIKey WVNRRNJFRREKAR-LDNKKULLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -0.3681

PSA 140.66

MR 67.8218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.47533

PM7_Total_Energy_ev -4049.70537

PM7_Electronic_Energy_ev -26344.36691

PM7_Dipole_Debye 6.15711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 284.87

PM7_COSMO_Volue_cubic_ang 323.75

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 2.871353981291353

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CCC(O2)COP(=O)(O)O)C

Canonical_SMILES O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(O)O

InChI 1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H

InChI_3D 1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

AuxInfo 1/1/N:9,5,6,1,10,2,7,8,3,4,11,12,13,14,15,17,18,19,16,20/E:(15,16,17)/F:9,5,6,1,10,2,7,8,3,4,11,12,13,14,17,18,15,19,16,20/E:(15,16)/rA:35cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s10;d15s17s18s19;s1;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;-3.54,.1574,0;-4.0335,2.7567,0;

Duplicates DB03150

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03150.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03150.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03150.sdf

Formula	C₁₀H₁₅N₂O₇P
MW	306.21
InChIKey	WVNRRNJFRREKAR-LDNKKULLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-0.3681
PSA	140.66
MR	67.8218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.47533
PM7_Total_Energy_ev	-4049.70537
PM7_Electronic_Energy_ev	-26344.36691
PM7_Dipole_Debye	6.15711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	284.87
PM7_COSMO_Volue_cubic_ang	323.75
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	2.871353981291353
OPENEYE_Name	[(2~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CCC(O2)COP(=O)(O)O)C
Canonical_SMILES	O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(O)O
InChI	1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H
InChI_3D	1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
AuxInfo	1/1/N:9,5,6,1,10,2,7,8,3,4,11,12,13,14,15,17,18,19,16,20/E:(15,16,17)/F:9,5,6,1,10,2,7,8,3,4,11,12,13,14,17,18,15,19,16,20/E:(15,16)/rA:35cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s10;d15s17s18s19;s1;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;-3.54,.1574,0;-4.0335,2.7567,0;
Duplicates	DB03150
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03150.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03150.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03150.sdf