CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI495505_s0_t0 (108757)

Formula C₁₀H₁₃N₅O₁₂P₃

MW 488.16

InChIKey SBTIQPRAWISXNK-VPCAVJRZNA-L

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 1

XLogP3 0

XLogP -4.1

logP 0.1956

PSA 291.23

MR 95.2056

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.19275

PM7_Total_Energy_ev -6409.13565

PM7_Electronic_Energy_ev -48593.19486

PM7_Dipole_Debye 25.38433

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.097

PM7_LUMO_Energy_ev 6.203

PM7_COSMO_Area_square_ang 368.68

PM7_COSMO_Volue_cubic_ang 447.77

PM7_Electron_Affinity_ev -6.203

PM7_Ionization_Energy_ev -1.097

PM7_Energy_Gap_ev 5.106

PM7_Global_Hardness_ev 2.553

PM7_Global_Softness_ev 0.39169604386995693

PM7_Chemical_Potential_ev 3.65

PM7_Electronigativity_ev -3.65

PM7_Back_Donation_Energy_ev -0.63825

PM7_Electrophilicity_ev 2.6091852722287503

OPENEYE_Name [[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] hydrogen phosphate

SMILES c1[n-]c(c-2nc[n+](c2n1)C3CC(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O)N

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1cnc2c1nc[nH]c2N

InChI 1/C10H15N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H5-,11,12,13,17,18,19,20,21,22,23)/q-1/p-2/fC10H13N5O12P3/h17H,11H2/q-3

InChI_3D 1S/C10H17N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2,11H2,(H,12,13)(H,20,21)(H,22,23)(H2,17,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/6/N:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,23,16,19,24,17,20,18,21,25,22,26,27,28,29,30/E:(17,18,19)(20,21)(22,23)/F:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,23,24,16,19,17,20,18,21,25,22,26,27,28,29,30/E:(18,19)(20,21)(22,23)/CRV:12-1/rA:43cCCCCCCCCCCN-NNN+NO-O-O-OOOOOOOOOPPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;;;;;s8s9;s7;;s10;;;s16d19s24s26;s17d20s25s27;s18d21s26s27;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s23;s24;/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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.0538,-8.8515,0;4.6426,-8.1162,0;7.4364,-7.6751,0;7.8774,-10.469,0;5.819,-6.4987,0;6.26,-9.2926,0;2.8702,-4.355,0;.7413,-6.3564,0;9.2743,-10.2484,0;4.422,-6.7192,0;7.6569,-9.072,0;6.0395,-7.8956,0;8.4656,-9.6602,0;5.2308,-7.3074,0;6.8482,-8.4838,0;-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;.2521,-6.4598,0;9.7312,-10.0453,0;

Duplicates ChEBI495505_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495500-0000495749/ChEBI495505_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495500-0000495749/ChEBI495505_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495500-0000495749/ChEBI495505_s0_t0.sdf

Formula	C₁₀H₁₃N₅O₁₂P₃
MW	488.16
InChIKey	SBTIQPRAWISXNK-VPCAVJRZNA-L
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	1
XLogP3	0
XLogP	-4.1
logP	0.1956
PSA	291.23
MR	95.2056
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.19275
PM7_Total_Energy_ev	-6409.13565
PM7_Electronic_Energy_ev	-48593.19486
PM7_Dipole_Debye	25.38433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.097
PM7_LUMO_Energy_ev	6.203
PM7_COSMO_Area_square_ang	368.68
PM7_COSMO_Volue_cubic_ang	447.77
PM7_Electron_Affinity_ev	-6.203
PM7_Ionization_Energy_ev	-1.097
PM7_Energy_Gap_ev	5.106
PM7_Global_Hardness_ev	2.553
PM7_Global_Softness_ev	0.39169604386995693
PM7_Chemical_Potential_ev	3.65
PM7_Electronigativity_ev	-3.65
PM7_Back_Donation_Energy_ev	-0.63825
PM7_Electrophilicity_ev	2.6091852722287503
OPENEYE_Name	[[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] hydrogen phosphate
SMILES	c1[n-]c(c-2nc[n+](c2n1)C3CC(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O)N
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1cnc2c1nc[nH]c2N
InChI	1/C10H15N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H5-,11,12,13,17,18,19,20,21,22,23)/q-1/p-2/fC10H13N5O12P3/h17H,11H2/q-3
InChI_3D	1S/C10H17N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2,11H2,(H,12,13)(H,20,21)(H,22,23)(H2,17,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/6/N:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,23,16,19,24,17,20,18,21,25,22,26,27,28,29,30/E:(17,18,19)(20,21)(22,23)/F:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,23,24,16,19,17,20,18,21,25,22,26,27,28,29,30/E:(18,19)(20,21)(22,23)/CRV:12-1/rA:43cCCCCCCCCCCN-NNN+NO-O-O-OOOOOOOOOPPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;;;;;s8s9;s7;;s10;;;s16d19s24s26;s17d20s25s27;s18d21s26s27;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s23;s24;/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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.0538,-8.8515,0;4.6426,-8.1162,0;7.4364,-7.6751,0;7.8774,-10.469,0;5.819,-6.4987,0;6.26,-9.2926,0;2.8702,-4.355,0;.7413,-6.3564,0;9.2743,-10.2484,0;4.422,-6.7192,0;7.6569,-9.072,0;6.0395,-7.8956,0;8.4656,-9.6602,0;5.2308,-7.3074,0;6.8482,-8.4838,0;-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;.2521,-6.4598,0;9.7312,-10.0453,0;
Duplicates	ChEBI495505_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495500-0000495749/ChEBI495505_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495500-0000495749/ChEBI495505_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495500-0000495749/ChEBI495505_s0_t0.sdf