CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15827_s0_p7_t0 (5204)

Formula C₂₁H₃₄N₉O₁₅P₂

MW 714.5

InChIKey IWVSYNGKNZFSSA-COUFPWKANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 24

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -8.59

logP -3.0088

PSA 405.93

MR 154.483

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.19452

PM7_Total_Energy_ev -9498.71326

PM7_Electronic_Energy_ev -107106.77625

PM7_Dipole_Debye 23.37983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.846

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 500.86

PM7_COSMO_Volue_cubic_ang 741

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 4.846

PM7_Energy_Gap_ev 5.754

PM7_Global_Hardness_ev 2.877

PM7_Global_Softness_ev 0.3475842891901286

PM7_Chemical_Potential_ev -1.969

PM7_Electronigativity_ev 1.969

PM7_Back_Donation_Energy_ev -0.71925

PM7_Electrophilicity_ev 0.6737853667014251

OPENEYE_Name (2~{S})-5-[[[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]amino]-azaniumylidene-methyl]amino]-2-azaniumyl-pentanoate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)NC(=[NH2+])NCCCC(C(=O)[O-])[NH3+])O)O)O)O

Canonical_SMILES [NH2]=C(N[C@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)NCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/p-1/fC21H34N9O15P2/h22,25,29H,23-24H2/q-1

InChI_3D 1S/C21H36N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,25,29,31-34H,1-5,22,24H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)/p+1/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1

AuxInfo 1/1/N:18,19,20,17,16,1,5,21,13,12,2,9,8,11,10,3,4,15,14,6,7,28,27,25,30,23,22,24,29,26,38,37,40,39,31,36,33,42,32,41,44,43,35,34,45,47,46/E:(35,36)(37,38)(39,40)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+NNOOOOOO-OOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;;;;;;s8;s9;s8;s9;s10;s11;s12;s13;;s18;s18;s6s19;d1s4;s1d3;s2d5;d7;s4s5s14;s3;s21;s7s15;s7s20;d6;;;s12s14;s13s15;s6;s8;s9;s10;s11;;;s16;s17;;d32s41s43s45;d33s42s44s45;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s27;s27;s28;s28;s29;s30;s37;s38;s39;s40;s25;s28;s5;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;9.8538,-.8241,0;12.9646,2.4303,0;3.2201,-3.9826,0;10.5921,4.7945,0;2.2408,-3.7733,0;11.5715,4.5852,0;3.7188,-3.1159,0;10.0934,3.9278,0;2.1348,-2.7774,0;11.6774,3.5893,0;4.8931,-1.8184,0;8.9191,2.6303,0;11.9352,-.007,0;11.266,-.7502,0;12.6044,.7361,0;10.5969,-1.4933,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;13.6337,3.1734,0;1.8258,-1.8263,0;0,1,0;9.9277,-2.2364,0;11.9864,2.6382,0;13.2735,1.4792,0;10.0617,.154,0;5.4937,.3355,0;8.3186,.4764,0;3.0528,-2.3694,0;10.7594,3.1813,0;8.9027,-1.1331,0;2.679,-5.6469,0;11.1333,6.4588,0;.4908,-3.7742,0;12.5715,4.5857,0;6.9765,-1.0065,0;6.8357,1.8184,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;3.677,-4.1857,0;10.1352,4.9976,0;2.1883,-4.2706,0;11.6239,5.0825,0;4.1232,-3.41,0;9.6891,4.2219,0;1.6458,-2.8816,0;12.1665,3.6935,0;5.2638,-2.1539,0;4.5223,-1.4829,0;9.2899,2.2948,0;8.5484,2.9658,0;11.5636,.3275,0;12.3068,-.3416,0;11.6376,-1.0847,0;10.8945,-.4156,0;12.2328,1.0707,0;12.9759,.4015,0;10.9684,-1.8279,0;14.1228,3.0694,0;-.433,1.25,0;.433,1.25,0;10.2993,-2.571,0;9.5561,-1.9018,0;11.6518,2.2667,0;13.7626,1.3752,0;3.0134,-6.0185,0;10.7988,6.8304,0;.241,-4.2073,0;12.8212,5.0189,0;13.4792,3.6489,0;9.5931,-2.6079,0;2.9178,-1.0115,0;

Duplicates ChEBI15827_s0_p7_t0;ChEBI60267_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15827_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15827_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15827_s0_p7_t0.sdf

Formula	C₂₁H₃₄N₉O₁₅P₂
MW	714.5
InChIKey	IWVSYNGKNZFSSA-COUFPWKANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	24
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-8.59
logP	-3.0088
PSA	405.93
MR	154.483
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.19452
PM7_Total_Energy_ev	-9498.71326
PM7_Electronic_Energy_ev	-107106.77625
PM7_Dipole_Debye	23.37983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.846
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	500.86
PM7_COSMO_Volue_cubic_ang	741
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	4.846
PM7_Energy_Gap_ev	5.754
PM7_Global_Hardness_ev	2.877
PM7_Global_Softness_ev	0.3475842891901286
PM7_Chemical_Potential_ev	-1.969
PM7_Electronigativity_ev	1.969
PM7_Back_Donation_Energy_ev	-0.71925
PM7_Electrophilicity_ev	0.6737853667014251
OPENEYE_Name	(2~{S})-5-[[[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]amino]-azaniumylidene-methyl]amino]-2-azaniumyl-pentanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)NC(=[NH2+])NCCCC(C(=O)[O-])[NH3+])O)O)O)O
Canonical_SMILES	[NH2]=C(N[C@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)NCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/p-1/fC21H34N9O15P2/h22,25,29H,23-24H2/q-1
InChI_3D	1S/C21H36N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,25,29,31-34H,1-5,22,24H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)/p+1/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1
AuxInfo	1/1/N:18,19,20,17,16,1,5,21,13,12,2,9,8,11,10,3,4,15,14,6,7,28,27,25,30,23,22,24,29,26,38,37,40,39,31,36,33,42,32,41,44,43,35,34,45,47,46/E:(35,36)(37,38)(39,40)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+NNOOOOOO-OOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;;;;;;s8;s9;s8;s9;s10;s11;s12;s13;;s18;s18;s6s19;d1s4;s1d3;s2d5;d7;s4s5s14;s3;s21;s7s15;s7s20;d6;;;s12s14;s13s15;s6;s8;s9;s10;s11;;;s16;s17;;d32s41s43s45;d33s42s44s45;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s27;s27;s28;s28;s29;s30;s37;s38;s39;s40;s25;s28;s5;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;9.8538,-.8241,0;12.9646,2.4303,0;3.2201,-3.9826,0;10.5921,4.7945,0;2.2408,-3.7733,0;11.5715,4.5852,0;3.7188,-3.1159,0;10.0934,3.9278,0;2.1348,-2.7774,0;11.6774,3.5893,0;4.8931,-1.8184,0;8.9191,2.6303,0;11.9352,-.007,0;11.266,-.7502,0;12.6044,.7361,0;10.5969,-1.4933,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;13.6337,3.1734,0;1.8258,-1.8263,0;0,1,0;9.9277,-2.2364,0;11.9864,2.6382,0;13.2735,1.4792,0;10.0617,.154,0;5.4937,.3355,0;8.3186,.4764,0;3.0528,-2.3694,0;10.7594,3.1813,0;8.9027,-1.1331,0;2.679,-5.6469,0;11.1333,6.4588,0;.4908,-3.7742,0;12.5715,4.5857,0;6.9765,-1.0065,0;6.8357,1.8184,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;3.677,-4.1857,0;10.1352,4.9976,0;2.1883,-4.2706,0;11.6239,5.0825,0;4.1232,-3.41,0;9.6891,4.2219,0;1.6458,-2.8816,0;12.1665,3.6935,0;5.2638,-2.1539,0;4.5223,-1.4829,0;9.2899,2.2948,0;8.5484,2.9658,0;11.5636,.3275,0;12.3068,-.3416,0;11.6376,-1.0847,0;10.8945,-.4156,0;12.2328,1.0707,0;12.9759,.4015,0;10.9684,-1.8279,0;14.1228,3.0694,0;-.433,1.25,0;.433,1.25,0;10.2993,-2.571,0;9.5561,-1.9018,0;11.6518,2.2667,0;13.7626,1.3752,0;3.0134,-6.0185,0;10.7988,6.8304,0;.241,-4.2073,0;12.8212,5.0189,0;13.4792,3.6489,0;9.5931,-2.6079,0;2.9178,-1.0115,0;
Duplicates	ChEBI15827_s0_p7_t0;ChEBI60267_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15827_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15827_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15827_s0_p7_t0.sdf