CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI580387 (108792)

Formula C₁₀H₁₄N₅O₆P

MW 331.22

InChIKey UEUPTUCWIHOIMK-AQXORACZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.89

logP -0.2526

PSA 175.65

MR 72.4223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.51677

PM7_Total_Energy_ev -4297.84602

PM7_Electronic_Energy_ev -28869.8882

PM7_Dipole_Debye 3.36711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 306.64

PM7_COSMO_Volue_cubic_ang 340.63

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.8932366715133893

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3CC(C(O3)CO)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N

InChI 1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/f/h17-18H,11H2

InChI_3D 1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,16,19,20,17,21,22/E:(17,18,19)/F:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,19,20,16,17,21,22/E:(17,18)/rA:36cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s10;;;s7;d16s19s20s21;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.1213,-8.2579,0;2.8702,-4.355,0;4.422,-6.7192,0;1.382,-7.6171,0;-.5194,-6.9971,0;.7413,-6.3564,0;.4313,-7.3071,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.433,1.25,0;4.8789,-6.5161,0;1.4855,-8.1063,0;-.6229,-6.5079,0;

Duplicates ChEBI580387

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000580250-0000580499/ChEBI580387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000580250-0000580499/ChEBI580387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000580250-0000580499/ChEBI580387.sdf

Formula	C₁₀H₁₄N₅O₆P
MW	331.22
InChIKey	UEUPTUCWIHOIMK-AQXORACZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.89
logP	-0.2526
PSA	175.65
MR	72.4223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.51677
PM7_Total_Energy_ev	-4297.84602
PM7_Electronic_Energy_ev	-28869.8882
PM7_Dipole_Debye	3.36711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	306.64
PM7_COSMO_Volue_cubic_ang	340.63
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.8932366715133893
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3CC(C(O3)CO)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/f/h17-18H,11H2
InChI_3D	1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,16,19,20,17,21,22/E:(17,18,19)/F:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,19,20,16,17,21,22/E:(17,18)/rA:36cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s10;;;s7;d16s19s20s21;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.1213,-8.2579,0;2.8702,-4.355,0;4.422,-6.7192,0;1.382,-7.6171,0;-.5194,-6.9971,0;.7413,-6.3564,0;.4313,-7.3071,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.433,1.25,0;4.8789,-6.5161,0;1.4855,-8.1063,0;-.6229,-6.5079,0;
Duplicates	ChEBI580387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000580250-0000580499/ChEBI580387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000580250-0000580499/ChEBI580387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000580250-0000580499/ChEBI580387.sdf