CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34524 (11037)

Formula C₁₆H₂₆N₅O₁₈P₃

MW 669.33

InChIKey RENVITLQVBEFDT-CFSCHVSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 23

HB_Donor 10

HB_Acceptor 15

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -5.23

logP -3.2236

PSA 387.71

MR 127.788

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -869.11193

PM7_Total_Energy_ev -9096.29305

PM7_Electronic_Energy_ev -86700.84596

PM7_Dipole_Debye 6.88089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 512.23

PM7_COSMO_Volue_cubic_ang 654.33

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 3.028090676682237

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-4-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)n1cnc2c1ncnc2N

InChI 1/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/f/h25-26,28-29,31-32H,17H2

InChI_3D 1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1

AuxInfo 1/1/N:15,16,1,2,11,12,3,10,7,8,6,9,5,4,13,14,21,18,17,19,20,28,29,27,23,32,33,22,30,31,24,34,35,25,26,36,38,37,39,41,40,42/E:(25,26,27)(28,29,30)(31,32,33)/F:15,16,1,2,11,12,3,10,7,8,6,9,5,4,13,14,21,18,17,19,20,28,29,27,32,33,23,30,31,22,34,35,24,25,26,36,38,37,39,41,40,42/E:(25,26)(28,29)(31,32)/rA:68cCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;s6;s7;s8;s9;s10;s11;s12;d1s4;s1d5;d2s3;s2s4s13;s5;;;;s11s13;s12s14;s10;s15;s16;;;;;;;s7s14;s6;s8;s9;d22s30s31s37;d23s32s33s38;d24s34s35s39;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s21;s21;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.4004,-7.2497,0;1.965,-4.3904,0;4.6859,-7.9493,0;2.6343,-3.6455,0;5.1574,-6.2796,0;1.0521,-3.9822,0;3.7186,-7.6762,0;2.1348,-2.7774,0;4.19,-6.0065,0;-.6605,-3.6225,0;1.9739,-7.8123,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.8215,-5.7138,0;7.7329,-10.1353,0;4.2728,-1.221,0;1.1523,-2.9869,0;3.4657,-6.7034,0;5.3349,-4.5386,0;-1.6392,-3.417,0;.9769,-7.89,0;8.3188,-7.0356,0;7.4996,-5.2111,0;6.3375,-10.3649,0;7.5033,-8.7398,0;5.6695,-1.4431,0;5.4474,-2.8397,0;3.3809,-5.4188,0;6.9969,-6.5329,0;6.1079,-8.9694,0;4.0507,-2.6177,0;7.9092,-6.1233,0;6.9204,-9.5524,0;4.8601,-2.0304,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;5.6821,-7.6628,0;1.7146,-4.8232,0;4.469,-8.3998,0;2.969,-4.017,0;5.6561,-6.2437,0;.8978,-4.4578,0;3.6693,-8.1738,0;2.5917,-2.5743,0;4.4082,-5.5566,0;-.7633,-4.1119,0;-.5577,-3.1332,0;2.0127,-8.3108,0;1.935,-7.3138,0;-.433,1.25,0;.433,1.25,0;5.791,-4.3339,0;-1.9728,-3.7894,0;.7613,-8.3411,0;8.8162,-7.0863,0;7.7923,-4.8056,0;6.5436,-10.8204,0;7.2972,-8.2843,0;6.1261,-1.6467,0;5.2438,-3.2964,0;

Duplicates ChEBI34524

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34524.sdf

Formula	C₁₆H₂₆N₅O₁₈P₃
MW	669.33
InChIKey	RENVITLQVBEFDT-CFSCHVSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	23
HB_Donor	10
HB_Acceptor	15
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-5.23
logP	-3.2236
PSA	387.71
MR	127.788
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-869.11193
PM7_Total_Energy_ev	-9096.29305
PM7_Electronic_Energy_ev	-86700.84596
PM7_Dipole_Debye	6.88089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	512.23
PM7_COSMO_Volue_cubic_ang	654.33
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	3.028090676682237
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-4-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/f/h25-26,28-29,31-32H,17H2
InChI_3D	1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1
AuxInfo	1/1/N:15,16,1,2,11,12,3,10,7,8,6,9,5,4,13,14,21,18,17,19,20,28,29,27,23,32,33,22,30,31,24,34,35,25,26,36,38,37,39,41,40,42/E:(25,26,27)(28,29,30)(31,32,33)/F:15,16,1,2,11,12,3,10,7,8,6,9,5,4,13,14,21,18,17,19,20,28,29,27,32,33,23,30,31,22,34,35,24,25,26,36,38,37,39,41,40,42/E:(25,26)(28,29)(31,32)/rA:68cCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;s6;s7;s8;s9;s10;s11;s12;d1s4;s1d5;d2s3;s2s4s13;s5;;;;s11s13;s12s14;s10;s15;s16;;;;;;;s7s14;s6;s8;s9;d22s30s31s37;d23s32s33s38;d24s34s35s39;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s21;s21;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.4004,-7.2497,0;1.965,-4.3904,0;4.6859,-7.9493,0;2.6343,-3.6455,0;5.1574,-6.2796,0;1.0521,-3.9822,0;3.7186,-7.6762,0;2.1348,-2.7774,0;4.19,-6.0065,0;-.6605,-3.6225,0;1.9739,-7.8123,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.8215,-5.7138,0;7.7329,-10.1353,0;4.2728,-1.221,0;1.1523,-2.9869,0;3.4657,-6.7034,0;5.3349,-4.5386,0;-1.6392,-3.417,0;.9769,-7.89,0;8.3188,-7.0356,0;7.4996,-5.2111,0;6.3375,-10.3649,0;7.5033,-8.7398,0;5.6695,-1.4431,0;5.4474,-2.8397,0;3.3809,-5.4188,0;6.9969,-6.5329,0;6.1079,-8.9694,0;4.0507,-2.6177,0;7.9092,-6.1233,0;6.9204,-9.5524,0;4.8601,-2.0304,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;5.6821,-7.6628,0;1.7146,-4.8232,0;4.469,-8.3998,0;2.969,-4.017,0;5.6561,-6.2437,0;.8978,-4.4578,0;3.6693,-8.1738,0;2.5917,-2.5743,0;4.4082,-5.5566,0;-.7633,-4.1119,0;-.5577,-3.1332,0;2.0127,-8.3108,0;1.935,-7.3138,0;-.433,1.25,0;.433,1.25,0;5.791,-4.3339,0;-1.9728,-3.7894,0;.7613,-8.3411,0;8.8162,-7.0863,0;7.7923,-4.8056,0;6.5436,-10.8204,0;7.2972,-8.2843,0;6.1261,-1.6467,0;5.2438,-3.2964,0;
Duplicates	ChEBI34524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34524.sdf