CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194098_s0_t0 (107425)

Formula C₁₄H₁₇N₅O₈P

MW 414.29

InChIKey WXNKCYXMGDTKGP-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.28

logP 0.0594

PSA 204.85

MR 93.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.19999

PM7_Total_Energy_ev -5421.10079

PM7_Electronic_Energy_ev -42308.48429

PM7_Dipole_Debye 2.77005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.434

PM7_LUMO_Energy_ev 2.406

PM7_COSMO_Area_square_ang 363.02

PM7_COSMO_Volue_cubic_ang 418.95

PM7_Electron_Affinity_ev -2.406

PM7_Ionization_Energy_ev 5.434

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -1.514

PM7_Electronigativity_ev 1.514

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 0.2923719387755102

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(~{E})-but-2-enoyl] phosphate

SMILES c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)([O-])OC(=O)C=CC)O)O)N

Canonical_SMILES C/C=C/C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O

InChI 1/C14H17N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4H2,1H3,(H2-,15,16,17,23,24)/q-1/f/h15H2

InChI_3D 1S/C14H19N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4,15H2,1H3,(H,16,17)(H,23,24)/b3-2+/t7-,10-,11-,14-/m1/s1

AuxInfo 1/6/N:13,7,6,14,1,2,11,8,3,9,10,4,5,12,19,15,16,17,18,21,24,25,20,22,27,23,26,28/E:(23,24)/F:m/E:m/CRV:16-1/rA:45cCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;s6;;s9;s9;s10;s7;s11;s1s4;d1s5;d2s3;s2d5s12;s4;;d8;;s11s12;s9;s10;s8;s14;s20d22s26s27;s1;s2;s6;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s19;s19;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.2705,2.0992,0;6.9639,3.0511,0;6.5995,1.3578,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.9863,3.2615,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;5.6219,1.5682,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;7.7593,1.994,0;7.2994,3.4218,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.8811,2.7727,0;6.0915,3.7503,0;5.4975,3.3667,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI194098_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194098_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194098_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194098_s0_t0.sdf

Formula	C₁₄H₁₇N₅O₈P
MW	414.29
InChIKey	WXNKCYXMGDTKGP-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.28
logP	0.0594
PSA	204.85
MR	93.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.19999
PM7_Total_Energy_ev	-5421.10079
PM7_Electronic_Energy_ev	-42308.48429
PM7_Dipole_Debye	2.77005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.434
PM7_LUMO_Energy_ev	2.406
PM7_COSMO_Area_square_ang	363.02
PM7_COSMO_Volue_cubic_ang	418.95
PM7_Electron_Affinity_ev	-2.406
PM7_Ionization_Energy_ev	5.434
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-1.514
PM7_Electronigativity_ev	1.514
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	0.2923719387755102
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(~{E})-but-2-enoyl] phosphate
SMILES	c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)([O-])OC(=O)C=CC)O)O)N
Canonical_SMILES	C/C=C/C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O
InChI	1/C14H17N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4H2,1H3,(H2-,15,16,17,23,24)/q-1/f/h15H2
InChI_3D	1S/C14H19N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4,15H2,1H3,(H,16,17)(H,23,24)/b3-2+/t7-,10-,11-,14-/m1/s1
AuxInfo	1/6/N:13,7,6,14,1,2,11,8,3,9,10,4,5,12,19,15,16,17,18,21,24,25,20,22,27,23,26,28/E:(23,24)/F:m/E:m/CRV:16-1/rA:45cCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;s6;;s9;s9;s10;s7;s11;s1s4;d1s5;d2s3;s2d5s12;s4;;d8;;s11s12;s9;s10;s8;s14;s20d22s26s27;s1;s2;s6;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s19;s19;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.2705,2.0992,0;6.9639,3.0511,0;6.5995,1.3578,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.9863,3.2615,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;5.6219,1.5682,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;7.7593,1.994,0;7.2994,3.4218,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.8811,2.7727,0;6.0915,3.7503,0;5.4975,3.3667,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI194098_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194098_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194098_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194098_s0_t0.sdf