CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188493_s0_t0 (102799)

Formula C₁₈H₁₉N₅O₉P

MW 480.35

InChIKey ORYRFOIXBWUPFO-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.6

logP 0.8057

PSA 214.08

MR 110.677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.92464

PM7_Total_Energy_ev -6234.39764

PM7_Electronic_Energy_ev -55964.8718

PM7_Dipole_Debye 7.74707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.398

PM7_LUMO_Energy_ev 2.201

PM7_COSMO_Area_square_ang 380.44

PM7_COSMO_Volue_cubic_ang 491.27

PM7_Electron_Affinity_ev -2.201

PM7_Ionization_Energy_ev 5.398

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -1.5985

PM7_Electronigativity_ev 1.5985

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 0.33625506645611264

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 (2-methoxybenzoyl) phosphate

SMILES c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O)OC

Canonical_SMILES COc1ccccc1C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O

InChI 1/C18H19N5O9P/c1-29-10-5-3-2-4-9(10)18(26)32-33(27,28)30-6-11-13(24)14(25)17(31-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H2-,19,20,21,27,28)/q-1/f/h19H2

InChI_3D 1S/C18H21N5O9P/c1-29-10-5-3-2-4-9(10)18(26)32-33(27,28)30-6-11-13(24)14(25)17(31-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6,19H2,1H3,(H,20,21)(H,27,28)/t11-,13-,14-,17-/m1/s1

AuxInfo 1/6/N:17,1,2,3,4,18,7,8,5,6,15,9,13,14,10,11,16,12,23,19,20,21,22,28,29,25,24,26,30,32,27,31,33/E:(27,28)/F:m/E:m/CRV:20-1/rA:52cCCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s13;s14;s6s17;s12;s18;s24d26s31s32;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s23;s28;s29;/rC:8.9237,2.6263,0;8.6226,3.5799,0;8.2526,1.8849,0;7.6406,3.7943,0;7.2705,2.0992,0;6.9595,3.0551,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;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;5.6787,4.2211,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;5.6219,1.5682,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.9825,3.2683,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;9.4122,2.5196,0;8.9598,3.9492,0;8.4052,1.4087,0;7.4901,4.2711,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.1551,4.373,0;5.2024,4.0692,0;5.5268,4.6974,0;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 ChEBI188493_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t0.sdf

Formula	C₁₈H₁₉N₅O₉P
MW	480.35
InChIKey	ORYRFOIXBWUPFO-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.6
logP	0.8057
PSA	214.08
MR	110.677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.92464
PM7_Total_Energy_ev	-6234.39764
PM7_Electronic_Energy_ev	-55964.8718
PM7_Dipole_Debye	7.74707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.398
PM7_LUMO_Energy_ev	2.201
PM7_COSMO_Area_square_ang	380.44
PM7_COSMO_Volue_cubic_ang	491.27
PM7_Electron_Affinity_ev	-2.201
PM7_Ionization_Energy_ev	5.398
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-1.5985
PM7_Electronigativity_ev	1.5985
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	0.33625506645611264
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 (2-methoxybenzoyl) phosphate
SMILES	c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O)OC
Canonical_SMILES	COc1ccccc1C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O
InChI	1/C18H19N5O9P/c1-29-10-5-3-2-4-9(10)18(26)32-33(27,28)30-6-11-13(24)14(25)17(31-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H2-,19,20,21,27,28)/q-1/f/h19H2
InChI_3D	1S/C18H21N5O9P/c1-29-10-5-3-2-4-9(10)18(26)32-33(27,28)30-6-11-13(24)14(25)17(31-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6,19H2,1H3,(H,20,21)(H,27,28)/t11-,13-,14-,17-/m1/s1
AuxInfo	1/6/N:17,1,2,3,4,18,7,8,5,6,15,9,13,14,10,11,16,12,23,19,20,21,22,28,29,25,24,26,30,32,27,31,33/E:(27,28)/F:m/E:m/CRV:20-1/rA:52cCCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s13;s14;s6s17;s12;s18;s24d26s31s32;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s23;s28;s29;/rC:8.9237,2.6263,0;8.6226,3.5799,0;8.2526,1.8849,0;7.6406,3.7943,0;7.2705,2.0992,0;6.9595,3.0551,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;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;5.6787,4.2211,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;5.6219,1.5682,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.9825,3.2683,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;9.4122,2.5196,0;8.9598,3.9492,0;8.4052,1.4087,0;7.4901,4.2711,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.1551,4.373,0;5.2024,4.0692,0;5.5268,4.6974,0;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	ChEBI188493_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t0.sdf