CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40454_s0_p0_t1 (12901)

Formula C₁₅H₂₄N₆O₁₂P₂

MW 542.34

InChIKey SJXZNDLKXCOQRV-GTQFVHQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -5.72

logP -1.6897

PSA 301.19

MR 117.304

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.58961

PM7_Total_Energy_ev -7181.142

PM7_Electronic_Energy_ev -66693.42849

PM7_Dipole_Debye 4.02424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 401.52

PM7_COSMO_Volue_cubic_ang 521.5

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.800774396676777

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] [(2~{R},3~{R},4~{S})-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl phosphate

SMILES c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C[NH2+]4)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2[NH2+]C[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H4,16,18,19,26,27,28,29)/f/h17,20H,16H2

InChI_3D 1S/C15H25N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,20,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/p+1/t6-,7+,8-,10-,11-,12-,15-/m1/s1

AuxInfo 1/6/N:6,14,15,1,2,11,7,12,3,8,9,10,5,4,13,20,21,17,16,18,19,27,28,29,30,22,24,23,25,31,32,26,33,34,35/E:(26,27)(28,29)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCNNNN+NN+O-O-OOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;;s9;s8;s9;s10;s11;s12;d1s4;s1d5;s2s3;d2s4s13;s5;s6s11;;;;;s12s13;s7;s8;s9;s10;s14;s15;;s22d24s31s33;s23d25s32s33;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s20;s20;s21;s21;s27;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;9.5984,5.4701,0;10.5984,5.4692,0;10.9044,4.5156,0;3.2201,-3.9826,0;2.2408,-3.7733,0;10.0934,3.9278,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.9192,2.6303,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.2826,4.5209,0;8.3186,.4764,0;5.4937,.3355,0;6.8357,1.8184,0;6.9765,-1.0065,0;3.0528,-2.3694,0;12.3111,5.8283,0;11.7764,2.9983,0;2.679,-5.6469,0;.4908,-3.7742,0;8.2481,1.8888,0;5.5641,-1.0769,0;6.9061,.406,0;7.5771,1.1474,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.6522,5.9672,0;9.1099,5.5765,0;10.547,5.9665,0;11.3617,4.7177,0;3.677,-4.1857,0;2.1883,-4.2706,0;10.4273,3.5556,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.5484,2.9658,0;9.2899,2.2948,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;8.827,4.7269,0;9.0307,4.089,0;12.4669,6.3034,0;12.2764,2.9973,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI40454_s0_p0_t1;ChEBI40454_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t1.sdf

Formula	C₁₅H₂₄N₆O₁₂P₂
MW	542.34
InChIKey	SJXZNDLKXCOQRV-GTQFVHQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-5.72
logP	-1.6897
PSA	301.19
MR	117.304
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.58961
PM7_Total_Energy_ev	-7181.142
PM7_Electronic_Energy_ev	-66693.42849
PM7_Dipole_Debye	4.02424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	401.52
PM7_COSMO_Volue_cubic_ang	521.5
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.800774396676777
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] [(2~{R},3~{R},4~{S})-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl phosphate
SMILES	c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C[NH2+]4)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2[NH2+]C[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H4,16,18,19,26,27,28,29)/f/h17,20H,16H2
InChI_3D	1S/C15H25N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,20,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/p+1/t6-,7+,8-,10-,11-,12-,15-/m1/s1
AuxInfo	1/6/N:6,14,15,1,2,11,7,12,3,8,9,10,5,4,13,20,21,17,16,18,19,27,28,29,30,22,24,23,25,31,32,26,33,34,35/E:(26,27)(28,29)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCNNNN+NN+O-O-OOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;;s9;s8;s9;s10;s11;s12;d1s4;s1d5;s2s3;d2s4s13;s5;s6s11;;;;;s12s13;s7;s8;s9;s10;s14;s15;;s22d24s31s33;s23d25s32s33;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s20;s20;s21;s21;s27;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;9.5984,5.4701,0;10.5984,5.4692,0;10.9044,4.5156,0;3.2201,-3.9826,0;2.2408,-3.7733,0;10.0934,3.9278,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.9192,2.6303,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.2826,4.5209,0;8.3186,.4764,0;5.4937,.3355,0;6.8357,1.8184,0;6.9765,-1.0065,0;3.0528,-2.3694,0;12.3111,5.8283,0;11.7764,2.9983,0;2.679,-5.6469,0;.4908,-3.7742,0;8.2481,1.8888,0;5.5641,-1.0769,0;6.9061,.406,0;7.5771,1.1474,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.6522,5.9672,0;9.1099,5.5765,0;10.547,5.9665,0;11.3617,4.7177,0;3.677,-4.1857,0;2.1883,-4.2706,0;10.4273,3.5556,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.5484,2.9658,0;9.2899,2.2948,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;8.827,4.7269,0;9.0307,4.089,0;12.4669,6.3034,0;12.2764,2.9973,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI40454_s0_p0_t1;ChEBI40454_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t1.sdf