CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01965 (2207)

Formula C₉H₁₆N₃O₁₃P₃

MW 467.16

InChIKey XZLLMTSKYYYJLH-AMLJGIATNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 16

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -1.74

logP -1.5078

PSA 276.37

MR 87.5549

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -671.22826

PM7_Total_Energy_ev -6252.31224

PM7_Electronic_Energy_ev -47650.2082

PM7_Dipole_Debye 10.78235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 346.98

PM7_COSMO_Volue_cubic_ang 435.8

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.681047845048743

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-~{N}-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid

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

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O

InChI 1/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/f/h10-11,16,18,20-21H

InChI_3D 1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,10,12,11,19,13,14,15,20,16,21,17,22,23,24,18,25,26,27,28/E:(16,17)(18,19)(20,21,22)/F:1,2,5,9,6,7,3,8,4,10,12,11,19,13,14,20,15,21,16,22,23,17,24,18,25,26,27,28/E:(20,21)/rA:44cCCCCCCCCCNNNOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;;d3;d4;;;;s7s8;s6;;;;;s9;;s12d15s20s24;s12d16s21s25;d17s22s23s25;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s12;s19;s20;s21;s22;s23;/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;-4.6537,.9597,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.2843,2.3248,0;-3.6562,-.0427,0;-4.6637,-3.0403,0;-.1273,2.406,0;-1.0843,5.1667,0;-3.2886,.5903,0;-5.6562,-.0378,0;-5.6612,-2.0378,0;-3.6612,-2.0427,0;-2.9192,1.9554,0;-4.6587,-1.0403,0;-3.7865,1.4576,0;-4.6562,-.0403,0;-4.6612,-2.0403,0;-.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;-5.0861,1.2108,0;-.9789,5.6555,0;-2.7886,.5891,0;-5.9073,-.4702,0;-5.9123,-2.4702,0;-3.4101,-1.6104,0;

Duplicates DB01965

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01965.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01965.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01965.sdf

Formula	C₉H₁₆N₃O₁₃P₃
MW	467.16
InChIKey	XZLLMTSKYYYJLH-AMLJGIATNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	16
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-1.74
logP	-1.5078
PSA	276.37
MR	87.5549
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-671.22826
PM7_Total_Energy_ev	-6252.31224
PM7_Electronic_Energy_ev	-47650.2082
PM7_Dipole_Debye	10.78235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	346.98
PM7_COSMO_Volue_cubic_ang	435.8
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.681047845048743
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-~{N}-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
SMILES	c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/f/h10-11,16,18,20-21H
InChI_3D	1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,10,12,11,19,13,14,15,20,16,21,17,22,23,24,18,25,26,27,28/E:(16,17)(18,19)(20,21,22)/F:1,2,5,9,6,7,3,8,4,10,12,11,19,13,14,20,15,21,16,22,23,17,24,18,25,26,27,28/E:(20,21)/rA:44cCCCCCCCCCNNNOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;;d3;d4;;;;s7s8;s6;;;;;s9;;s12d15s20s24;s12d16s21s25;d17s22s23s25;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s12;s19;s20;s21;s22;s23;/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;-4.6537,.9597,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.2843,2.3248,0;-3.6562,-.0427,0;-4.6637,-3.0403,0;-.1273,2.406,0;-1.0843,5.1667,0;-3.2886,.5903,0;-5.6562,-.0378,0;-5.6612,-2.0378,0;-3.6612,-2.0427,0;-2.9192,1.9554,0;-4.6587,-1.0403,0;-3.7865,1.4576,0;-4.6562,-.0403,0;-4.6612,-2.0403,0;-.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;-5.0861,1.2108,0;-.9789,5.6555,0;-2.7886,.5891,0;-5.9073,-.4702,0;-5.9123,-2.4702,0;-3.4101,-1.6104,0;
Duplicates	DB01965
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01965.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01965.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01965.sdf