CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16771_s0_t1 (5887)

Formula C₁₀H₁₅N₆O₆P

MW 346.24

InChIKey KGZMQJFFVBYESN-LMJMLDNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.8

logP -0.4009

PSA 204.57

MR 76.0924

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.15692

PM7_Total_Energy_ev -4495.017

PM7_Electronic_Energy_ev -32999.15311

PM7_Dipole_Debye 8.01076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -1.762

PM7_COSMO_Area_square_ang 294.96

PM7_COSMO_Volue_cubic_ang 344.33

PM7_Electron_Affinity_ev 1.762

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 6.283

PM7_Global_Hardness_ev 3.1415

PM7_Global_Softness_ev 0.31831927423205475

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.785375

PM7_Electrophilicity_ev 3.826884012414452

OPENEYE_Name amino-[[(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]phosphinate

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

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

InChI 1/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H5,11,12,13,14,19,20)/f/h15H,11-12H2

InChI_3D 1S/C10H16N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,15,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,16,11,12,13,14,19,20,17,21,22,18,23/E:(19,20)/F:m/E:m/rA:38cCCCCCCCCCCNNNN+NNOOOOO-OPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;s8s9;s6;s7;;s10;s16d17s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s16;s16;s19;s20;/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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;5.5641,-1.0769,0;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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;7.3949,.3008,0;6.7528,.8819,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI16771_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t1.sdf

Formula	C₁₀H₁₅N₆O₆P
MW	346.24
InChIKey	KGZMQJFFVBYESN-LMJMLDNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.8
logP	-0.4009
PSA	204.57
MR	76.0924
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.15692
PM7_Total_Energy_ev	-4495.017
PM7_Electronic_Energy_ev	-32999.15311
PM7_Dipole_Debye	8.01076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-1.762
PM7_COSMO_Area_square_ang	294.96
PM7_COSMO_Volue_cubic_ang	344.33
PM7_Electron_Affinity_ev	1.762
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	6.283
PM7_Global_Hardness_ev	3.1415
PM7_Global_Softness_ev	0.31831927423205475
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.785375
PM7_Electrophilicity_ev	3.826884012414452
OPENEYE_Name	amino-[[(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]phosphinate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)(N)[O-])O)O)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[nH]c2c1ncnc2N)CO[P@](=O)(O)N
InChI	1/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H5,11,12,13,14,19,20)/f/h15H,11-12H2
InChI_3D	1S/C10H16N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,15,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,16,11,12,13,14,19,20,17,21,22,18,23/E:(19,20)/F:m/E:m/rA:38cCCCCCCCCCCNNNN+NNOOOOO-OPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;s8s9;s6;s7;;s10;s16d17s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s16;s16;s19;s20;/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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;5.5641,-1.0769,0;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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;7.3949,.3008,0;6.7528,.8819,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI16771_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t1.sdf