CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29114_t1 (8589)

Formula C₉H₁₄N₅O₈P

MW 351.21

InChIKey OCLCLRXKNJCOJD-MXBPMMRENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.39

logP -1.8624

PSA 236.08

MR 75.5669

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.54098

PM7_Total_Energy_ev -4765.22268

PM7_Electronic_Energy_ev -32250.46327

PM7_Dipole_Debye 37.65732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.325

PM7_LUMO_Energy_ev 3.659

PM7_COSMO_Area_square_ang 306.27

PM7_COSMO_Volue_cubic_ang 341.41

PM7_Electron_Affinity_ev -3.659

PM7_Ionization_Energy_ev 0.325

PM7_Energy_Gap_ev 3.984

PM7_Global_Hardness_ev 1.992

PM7_Global_Softness_ev 0.5020080321285141

PM7_Chemical_Potential_ev 1.667

PM7_Electronigativity_ev -1.667

PM7_Back_Donation_Energy_ev -0.498

PM7_Electrophilicity_ev 0.6975122991967871

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

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

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)Nc1nc(N)[nH]c(=O)c1N

InChI 1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/fC9H14N5O8P/h12,14H,11H2/q-2

InChI_3D 1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:9,7,1,5,6,2,3,8,4,12,13,14,10,11,18,19,17,15,20,21,22,16,23/E:(18,19,20)/F:m/E:m/rA:37cCCCCCCCCCNNNNNOOOOOO-O-OPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2d4;s3s4;s1;s4;s2s8;;s7s8;d3;s5;s6;;;s9;d15s20s21s22;s5;s6;s7;s8;s9;s9;s11;s12;s12;s13;s13;s14;s18;s19;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6866,-3.3099,0;2.6856,-2.3084,0;1.7351,-3.6174,0;1.7334,-1.9976,0;.2218,-4.4962,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-1.4976,0;-2.3726,-6.0026,0;1.1435,-2.8107,0;-.8675,1.5026,0;4.427,-3.1266,0;3.0503,-.5968,0;-2.0099,-4.6357,0;-1.0056,-6.3652,0;-.643,-4.9983,0;-1.5078,-5.5005,0;2.7902,-3.799,0;3.1828,-2.3605,0;1.9387,-4.0741,0;1.9371,-1.541,0;.4729,-4.9286,0;-.0293,-4.0638,0;.8674,2.0126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.6037,2.0026,0;3.0346,1.2513,0;.4344,-1.7476,0;4.721,-3.5311,0;3.5259,-.4426,0;

Duplicates ChEBI29114_t1;ChEBI58614_t1;ChEBI59545

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t1.sdf

Formula	C₉H₁₄N₅O₈P
MW	351.21
InChIKey	OCLCLRXKNJCOJD-MXBPMMRENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.39
logP	-1.8624
PSA	236.08
MR	75.5669
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.54098
PM7_Total_Energy_ev	-4765.22268
PM7_Electronic_Energy_ev	-32250.46327
PM7_Dipole_Debye	37.65732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.325
PM7_LUMO_Energy_ev	3.659
PM7_COSMO_Area_square_ang	306.27
PM7_COSMO_Volue_cubic_ang	341.41
PM7_Electron_Affinity_ev	-3.659
PM7_Ionization_Energy_ev	0.325
PM7_Energy_Gap_ev	3.984
PM7_Global_Hardness_ev	1.992
PM7_Global_Softness_ev	0.5020080321285141
PM7_Chemical_Potential_ev	1.667
PM7_Electronigativity_ev	-1.667
PM7_Back_Donation_Energy_ev	-0.498
PM7_Electrophilicity_ev	0.6975122991967871
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(2,5-diamino-6-oxo-1~{H}-pyrimidin-4-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1(c(nc([nH]c1=O)N)NC2C(C(C(O2)COP(=O)([O-])[O-])O)O)N
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)Nc1nc(N)[nH]c(=O)c1N
InChI	1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/fC9H14N5O8P/h12,14H,11H2/q-2
InChI_3D	1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:9,7,1,5,6,2,3,8,4,12,13,14,10,11,18,19,17,15,20,21,22,16,23/E:(18,19,20)/F:m/E:m/rA:37cCCCCCCCCCNNNNNOOOOOO-O-OPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2d4;s3s4;s1;s4;s2s8;;s7s8;d3;s5;s6;;;s9;d15s20s21s22;s5;s6;s7;s8;s9;s9;s11;s12;s12;s13;s13;s14;s18;s19;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6866,-3.3099,0;2.6856,-2.3084,0;1.7351,-3.6174,0;1.7334,-1.9976,0;.2218,-4.4962,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-1.4976,0;-2.3726,-6.0026,0;1.1435,-2.8107,0;-.8675,1.5026,0;4.427,-3.1266,0;3.0503,-.5968,0;-2.0099,-4.6357,0;-1.0056,-6.3652,0;-.643,-4.9983,0;-1.5078,-5.5005,0;2.7902,-3.799,0;3.1828,-2.3605,0;1.9387,-4.0741,0;1.9371,-1.541,0;.4729,-4.9286,0;-.0293,-4.0638,0;.8674,2.0126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.6037,2.0026,0;3.0346,1.2513,0;.4344,-1.7476,0;4.721,-3.5311,0;3.5259,-.4426,0;
Duplicates	ChEBI29114_t1;ChEBI58614_t1;ChEBI59545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t1.sdf