CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18337 (6971)

Formula C₉H₁₅N₄O₉P

MW 354.21

InChIKey LZEXYCAGPMYXLX-XXXWPPMYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.16

logP -2.7325

PSA 230.03

MR 73.9882

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.87177

PM7_Total_Energy_ev -4889.03695

PM7_Electronic_Energy_ev -34332.8454

PM7_Dipole_Debye 6.82736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.823

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 300.51

PM7_COSMO_Volue_cubic_ang 345.84

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 7.823

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.0995

PM7_Electronigativity_ev 4.0995

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 2.2567342889754265

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[(5-amino-2,4-dioxo-1~{H}-pyrimidin-6-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1(c([nH]c(=O)[nH]c1=O)NC2C(C(C(O2)COP(=O)(O)O)O)O)N

Canonical_SMILES O=c1[nH]c(N[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)c(c(=O)[nH]1)N

InChI 1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/f/h11-13,18-19H

InChI_3D 1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:9,7,1,5,6,2,3,8,4,12,13,10,11,18,19,14,15,16,20,21,22,17,23/E:(18,19,20)/F:9,7,1,5,6,2,3,8,4,12,13,10,11,18,19,14,15,20,21,16,22,17,23/E:(18,19)/rA:38cCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2s4;s3s4;s1;s2s8;d3;d4;;s7s8;s5;s6;;;s9;d16s20s21s22;s5;s6;s7;s8;s9;s9;s10;s11;s12;s12;s13;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5345,3.9823,0;-.6663,3.4831,0;-2.2746,3.3099,0;-.8704,2.5026,0;-3.7898,2.4343,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.3873,.9333,0;-1.8692,2.3954,0;-.5097,5.4009,0;.2858,3.1774,0;-5.0211,.5678,0;-6.0218,2.2994,0;-4.6556,1.934,0;-5.5215,1.4336,0;-1.9073,4.3155,0;-.4641,3.9405,0;-2.5695,3.7137,0;-.3729,2.4521,0;-4.04,2.8672,0;-3.5396,2.0014,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;-.7143,5.8571,0;.6563,3.5132,0;-5.2709,.1347,0;-5.772,2.7326,0;

Duplicates ChEBI18337

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18337.sdf

Formula	C₉H₁₅N₄O₉P
MW	354.21
InChIKey	LZEXYCAGPMYXLX-XXXWPPMYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.16
logP	-2.7325
PSA	230.03
MR	73.9882
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.87177
PM7_Total_Energy_ev	-4889.03695
PM7_Electronic_Energy_ev	-34332.8454
PM7_Dipole_Debye	6.82736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.823
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	300.51
PM7_COSMO_Volue_cubic_ang	345.84
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	7.823
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.0995
PM7_Electronigativity_ev	4.0995
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	2.2567342889754265
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(5-amino-2,4-dioxo-1~{H}-pyrimidin-6-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1(c([nH]c(=O)[nH]c1=O)NC2C(C(C(O2)COP(=O)(O)O)O)O)N
Canonical_SMILES	O=c1[nH]c(N[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)c(c(=O)[nH]1)N
InChI	1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/f/h11-13,18-19H
InChI_3D	1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:9,7,1,5,6,2,3,8,4,12,13,10,11,18,19,14,15,16,20,21,22,17,23/E:(18,19,20)/F:9,7,1,5,6,2,3,8,4,12,13,10,11,18,19,14,15,20,21,16,22,17,23/E:(18,19)/rA:38cCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2s4;s3s4;s1;s2s8;d3;d4;;s7s8;s5;s6;;;s9;d16s20s21s22;s5;s6;s7;s8;s9;s9;s10;s11;s12;s12;s13;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5345,3.9823,0;-.6663,3.4831,0;-2.2746,3.3099,0;-.8704,2.5026,0;-3.7898,2.4343,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.3873,.9333,0;-1.8692,2.3954,0;-.5097,5.4009,0;.2858,3.1774,0;-5.0211,.5678,0;-6.0218,2.2994,0;-4.6556,1.934,0;-5.5215,1.4336,0;-1.9073,4.3155,0;-.4641,3.9405,0;-2.5695,3.7137,0;-.3729,2.4521,0;-4.04,2.8672,0;-3.5396,2.0014,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;-.7143,5.8571,0;.6563,3.5132,0;-5.2709,.1347,0;-5.772,2.7326,0;
Duplicates	ChEBI18337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18337.sdf