CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08432 (8034)

Formula C₁₀H₁₅N₂O₇PS

MW 338.27

InChIKey OJRKJKYGUAALCJ-KRKNQDLHNA-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 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -0.6303

PSA 175.91

MR 75.8881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.5627

PM7_Total_Energy_ev -4226.06792

PM7_Electronic_Energy_ev -28495.92947

PM7_Dipole_Debye 5.93332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 307.47

PM7_COSMO_Volue_cubic_ang 356.19

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.125678639165481

OPENEYE_Name 1-[(2~{R},4~{S},5~{R})-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

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

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

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

InChI_3D 1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,6,7,8,3,4,11,12,16,13,14,17,18,19,15,20,21/E:(16,17)/F:m/E:m/rA:36cCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;;;s10;s17s18s19;d20;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;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;-.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;-.1273,2.406,0;-1.0843,5.1667,0;-3.2886,.5903,0;-4.6537,.9597,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-4.2843,2.3248,0;-.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;-.9789,5.6555,0;-2.7886,.5891,0;-4.655,.4597,0;

Duplicates DB08432

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08432.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08432.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08432.sdf

Formula	C₁₀H₁₅N₂O₇PS
MW	338.27
InChIKey	OJRKJKYGUAALCJ-KRKNQDLHNA-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	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-0.6303
PSA	175.91
MR	75.8881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.5627
PM7_Total_Energy_ev	-4226.06792
PM7_Electronic_Energy_ev	-28495.92947
PM7_Dipole_Debye	5.93332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	307.47
PM7_COSMO_Volue_cubic_ang	356.19
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.125678639165481
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=S)(O)O)O)C
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/f/h11,16-17H
InChI_3D	1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,6,7,8,3,4,11,12,16,13,14,17,18,19,15,20,21/E:(16,17)/F:m/E:m/rA:36cCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;;;s10;s17s18s19;d20;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;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;-.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;-.1273,2.406,0;-1.0843,5.1667,0;-3.2886,.5903,0;-4.6537,.9597,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-4.2843,2.3248,0;-.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;-.9789,5.6555,0;-2.7886,.5891,0;-4.655,.4597,0;
Duplicates	DB08432
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08432.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08432.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08432.sdf