CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40532_s0_t1 (12910)

Formula C₁₁H₁₅N₅O₁₂P₃

MW 502.19

InChIKey VMOVYIOLFKTLEI-BCETZWLRNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -5.21

logP -0.7227

PSA 302.23

MR 100.089

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.22065

PM7_Total_Energy_ev -6557.52165

PM7_Electronic_Energy_ev -53671.9143

PM7_Dipole_Debye 21.4933

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.278

PM7_LUMO_Energy_ev 6.8

PM7_COSMO_Area_square_ang 357.72

PM7_COSMO_Volue_cubic_ang 462.55

PM7_Electron_Affinity_ev -6.8

PM7_Ionization_Energy_ev -1.278

PM7_Energy_Gap_ev 5.522

PM7_Global_Hardness_ev 2.761

PM7_Global_Softness_ev 0.36218761318362913

PM7_Chemical_Potential_ev 4.039

PM7_Electronigativity_ev -4.039

PM7_Back_Donation_Energy_ev -0.69025

PM7_Electrophilicity_ev 2.954277616805505

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate

SMILES c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H6,12,13,14,19,20,21,22,23,24,25)/p-3/fC11H15N5O12P3/h15H,12H2/q-3

InChI_3D 1S/C11H19N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,15,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/6/N:10,1,2,11,8,3,6,7,4,5,9,16,12,13,14,15,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31/E:(19,20,21)(22,23)(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCNNNN+NOOOOOOO-O-O-O-OOPPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;;d1s4;s1d5;s2s3;d2s5s9;s4;;;;s8s9;s6;s7;;;;;s10;;s11d17s23s24;s11d18s25s28;d19s26s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s11;s11;s14;s16;s16;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;8.2481,1.8888,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.6606,1.9593,0;6.8357,1.8184,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;8.1777,3.3013,0;9.5902,3.3717,0;8.3186,.4764,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.9061,.406,0;8.9192,2.6303,0;7.5771,1.1474,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;7.8774,2.2244,0;8.6189,1.5533,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI40532_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t1.sdf

Formula	C₁₁H₁₅N₅O₁₂P₃
MW	502.19
InChIKey	VMOVYIOLFKTLEI-BCETZWLRNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-5.21
logP	-0.7227
PSA	302.23
MR	100.089
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.22065
PM7_Total_Energy_ev	-6557.52165
PM7_Electronic_Energy_ev	-53671.9143
PM7_Dipole_Debye	21.4933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.278
PM7_LUMO_Energy_ev	6.8
PM7_COSMO_Area_square_ang	357.72
PM7_COSMO_Volue_cubic_ang	462.55
PM7_Electron_Affinity_ev	-6.8
PM7_Ionization_Energy_ev	-1.278
PM7_Energy_Gap_ev	5.522
PM7_Global_Hardness_ev	2.761
PM7_Global_Softness_ev	0.36218761318362913
PM7_Chemical_Potential_ev	4.039
PM7_Electronigativity_ev	-4.039
PM7_Back_Donation_Energy_ev	-0.69025
PM7_Electrophilicity_ev	2.954277616805505
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H6,12,13,14,19,20,21,22,23,24,25)/p-3/fC11H15N5O12P3/h15H,12H2/q-3
InChI_3D	1S/C11H19N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,15,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/6/N:10,1,2,11,8,3,6,7,4,5,9,16,12,13,14,15,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31/E:(19,20,21)(22,23)(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCNNNN+NOOOOOOO-O-O-O-OOPPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;;d1s4;s1d5;s2s3;d2s5s9;s4;;;;s8s9;s6;s7;;;;;s10;;s11d17s23s24;s11d18s25s28;d19s26s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s11;s11;s14;s16;s16;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;8.2481,1.8888,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.6606,1.9593,0;6.8357,1.8184,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;8.1777,3.3013,0;9.5902,3.3717,0;8.3186,.4764,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.9061,.406,0;8.9192,2.6303,0;7.5771,1.1474,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;7.8774,2.2244,0;8.6189,1.5533,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI40532_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t1.sdf