CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15915_s0_t1 (5267)

Formula C₁₇H₂₆N₅O₁₆P₂

MW 618.36

InChIKey QANVIAQOILNJER-ANKPSVGWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 21

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -6.18

logP -3.7655

PSA 354.5

MR 123.809

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -760.65976

PM7_Total_Energy_ev -8451.5165

PM7_Electronic_Energy_ev -82966.35297

PM7_Dipole_Debye 14.9656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.578

PM7_LUMO_Energy_ev 1.129

PM7_COSMO_Area_square_ang 439.93

PM7_COSMO_Volue_cubic_ang 601.78

PM7_Electron_Affinity_ev -1.129

PM7_Ionization_Energy_ev 5.578

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -2.2245

PM7_Electronigativity_ev 2.2245

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 0.7377963694647384

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~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] phosphate

SMILES c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]1O[C@@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2c[nH]c3c2ncnc3N)O)O)[C@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H4,18,19,20,30,31,32,33)/p-1/fC17H26N5O16P2/h21H,18H2/q-1

InChI_3D 1S/C17H28N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,21,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1

AuxInfo 1/6/N:16,15,1,2,17,11,3,8,6,7,9,10,12,4,5,13,14,22,19,18,20,21,32,33,29,27,28,30,31,24,35,23,34,37,25,26,36,38,40,39/E:(30,31)(32,33)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOOOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d3;;s6;;s8;s6;s8;s7;s9;s10;s11;;s12s16;d1s5;s1d4;s2s3;d2s5s13;s4;;;s11s13;s12s14;s6;s7;s8;s9;s10;s16;s17;;;s14;s15;;d23s34s36s38;d24s35s37s38;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s20;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;9.8482,4.0957,0;9.0051,4.6336,0;3.2201,-3.9826,0;2.2408,-3.7733,0;9.8097,3.0965,0;3.7188,-3.1159,0;8.1145,4.1674,0;2.1348,-2.7774,0;8.9192,2.6303,0;4.8931,-1.8184,0;7.2868,6.7899,0;7.5878,5.8363,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.3186,.4764,0;5.4937,.3355,0;3.0528,-2.3694,0;8.067,3.1634,0;11.5579,3.7225,0;10.187,5.9242,0;2.679,-5.6469,0;.4908,-3.7742,0;10.3413,1.4292,0;6.9859,7.7436,0;6.6342,5.5353,0;6.8357,1.8184,0;6.9765,-1.0065,0;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;10.0389,4.5579,0;8.7002,5.0299,0;3.677,-4.1857,0;2.1883,-4.2706,0;10.3052,3.1638,0;4.1232,-3.41,0;7.6187,4.103,0;1.6458,-2.8816,0;9.2252,2.2349,0;5.2638,-2.1539,0;4.5223,-1.4829,0;6.81,6.6394,0;7.7637,6.9404,0;8.0646,5.9868,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;11.8945,4.0922,0;10.0365,6.401,0;3.0134,-6.0185,0;.241,-4.2073,0;10.8298,1.3225,0;6.4977,7.8516,0;6.5261,5.0471,0;

Duplicates ChEBI15915_s0_t1;ChEBI16693_s0_t1;ChEBI57564_s0_t1;ChEBI57863_s0_t1;ChEBI59966_s0_t1;ChEBI59967_s0_t1;ChEBI61506_s0_t1;ChEBI61530_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t1.sdf

Formula	C₁₇H₂₆N₅O₁₆P₂
MW	618.36
InChIKey	QANVIAQOILNJER-ANKPSVGWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	21
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-6.18
logP	-3.7655
PSA	354.5
MR	123.809
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-760.65976
PM7_Total_Energy_ev	-8451.5165
PM7_Electronic_Energy_ev	-82966.35297
PM7_Dipole_Debye	14.9656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.578
PM7_LUMO_Energy_ev	1.129
PM7_COSMO_Area_square_ang	439.93
PM7_COSMO_Volue_cubic_ang	601.78
PM7_Electron_Affinity_ev	-1.129
PM7_Ionization_Energy_ev	5.578
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-2.2245
PM7_Electronigativity_ev	2.2245
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	0.7377963694647384
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~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] phosphate
SMILES	c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2c[nH]c3c2ncnc3N)O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H4,18,19,20,30,31,32,33)/p-1/fC17H26N5O16P2/h21H,18H2/q-1
InChI_3D	1S/C17H28N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,21,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1
AuxInfo	1/6/N:16,15,1,2,17,11,3,8,6,7,9,10,12,4,5,13,14,22,19,18,20,21,32,33,29,27,28,30,31,24,35,23,34,37,25,26,36,38,40,39/E:(30,31)(32,33)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOOOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d3;;s6;;s8;s6;s8;s7;s9;s10;s11;;s12s16;d1s5;s1d4;s2s3;d2s5s13;s4;;;s11s13;s12s14;s6;s7;s8;s9;s10;s16;s17;;;s14;s15;;d23s34s36s38;d24s35s37s38;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s20;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;9.8482,4.0957,0;9.0051,4.6336,0;3.2201,-3.9826,0;2.2408,-3.7733,0;9.8097,3.0965,0;3.7188,-3.1159,0;8.1145,4.1674,0;2.1348,-2.7774,0;8.9192,2.6303,0;4.8931,-1.8184,0;7.2868,6.7899,0;7.5878,5.8363,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.3186,.4764,0;5.4937,.3355,0;3.0528,-2.3694,0;8.067,3.1634,0;11.5579,3.7225,0;10.187,5.9242,0;2.679,-5.6469,0;.4908,-3.7742,0;10.3413,1.4292,0;6.9859,7.7436,0;6.6342,5.5353,0;6.8357,1.8184,0;6.9765,-1.0065,0;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;10.0389,4.5579,0;8.7002,5.0299,0;3.677,-4.1857,0;2.1883,-4.2706,0;10.3052,3.1638,0;4.1232,-3.41,0;7.6187,4.103,0;1.6458,-2.8816,0;9.2252,2.2349,0;5.2638,-2.1539,0;4.5223,-1.4829,0;6.81,6.6394,0;7.7637,6.9404,0;8.0646,5.9868,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;11.8945,4.0922,0;10.0365,6.401,0;3.0134,-6.0185,0;.241,-4.2073,0;10.8298,1.3225,0;6.4977,7.8516,0;6.5261,5.0471,0;
Duplicates	ChEBI15915_s0_t1;ChEBI16693_s0_t1;ChEBI57564_s0_t1;ChEBI57863_s0_t1;ChEBI59966_s0_t1;ChEBI59967_s0_t1;ChEBI61506_s0_t1;ChEBI61530_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t1.sdf