CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08651 (8273)

Formula C₁₀H₁₅N₂O₇PS

MW 338.27

InChIKey BORVFKJZAOEGOO-LDNKKULLNA-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 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -0.4598

PSA 179.46

MR 75.7508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.9481

PM7_Total_Energy_ev -4226.38397

PM7_Electronic_Energy_ev -28411.34455

PM7_Dipole_Debye 6.78591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 305.71

PM7_COSMO_Volue_cubic_ang 352.07

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 3.1451040979745644

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)S)C

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

InChI 1/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H

InChI_3D 1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1

AuxInfo 1/1/N:9,5,1,10,2,7,6,8,3,4,11,12,13,14,15,17,18,19,16,20,21/E:(15,16,17)/F:9,5,1,10,2,7,6,8,3,4,11,12,13,14,17,18,15,19,16,20,21/E:(15,16)/rA:36cCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s10;d15s17s18s19;s6;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;s21;/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;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-1.0843,5.1667,0;-.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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-4.7843,2.3261,0;-2.7886,.5891,0;-.9789,5.6555,0;

Duplicates DB08651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08651.sdf

Formula	C₁₀H₁₅N₂O₇PS
MW	338.27
InChIKey	BORVFKJZAOEGOO-LDNKKULLNA-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	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-0.4598
PSA	179.46
MR	75.7508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.9481
PM7_Total_Energy_ev	-4226.38397
PM7_Electronic_Energy_ev	-28411.34455
PM7_Dipole_Debye	6.78591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	305.71
PM7_COSMO_Volue_cubic_ang	352.07
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	3.1451040979745644
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-sulfanyl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)S)C
Canonical_SMILES	S[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H
InChI_3D	1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
AuxInfo	1/1/N:9,5,1,10,2,7,6,8,3,4,11,12,13,14,15,17,18,19,16,20,21/E:(15,16,17)/F:9,5,1,10,2,7,6,8,3,4,11,12,13,14,17,18,15,19,16,20,21/E:(15,16)/rA:36cCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s10;d15s17s18s19;s6;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;s21;/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;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-1.0843,5.1667,0;-.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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-4.7843,2.3261,0;-2.7886,.5891,0;-.9789,5.6555,0;
Duplicates	DB08651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08651.sdf