CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188493_s0_t1 (102800)

Formula C₁₈H₂₀N₅O₉P

MW 481.36

InChIKey WMOSLWCBPMRQHI-WAVQYLLINA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.14

logP 0.8057

PSA 214.08

MR 110.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.99062

PM7_Total_Energy_ev -6245.72154

PM7_Electronic_Energy_ev -56374.22984

PM7_Dipole_Debye 10.34266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 385.72

PM7_COSMO_Volue_cubic_ang 498.16

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 3.5811287813310284

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]methyl (2-methoxybenzoyl) phosphate

SMILES c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)OC

Canonical_SMILES COc1ccccc1C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O

InChI 1/C18H20N5O9P/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,(H3,19,20,21,27,28)/f/h22H,19H2

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/h2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/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/rA:53cCCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;;s15;d7s10;s7d11;s8s9;d8s11s16;s10;;d12;;s15s16;s13;s14;s6s17;s12;s18;s24d26s31s32;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s21;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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188493_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t1.sdf

Formula	C₁₈H₂₀N₅O₉P
MW	481.36
InChIKey	WMOSLWCBPMRQHI-WAVQYLLINA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.14
logP	0.8057
PSA	214.08
MR	110.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.99062
PM7_Total_Energy_ev	-6245.72154
PM7_Electronic_Energy_ev	-56374.22984
PM7_Dipole_Debye	10.34266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	385.72
PM7_COSMO_Volue_cubic_ang	498.16
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	3.5811287813310284
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]methyl (2-methoxybenzoyl) phosphate
SMILES	c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)OC
Canonical_SMILES	COc1ccccc1C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O
InChI	1/C18H20N5O9P/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,(H3,19,20,21,27,28)/f/h22H,19H2
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/h2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/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/rA:53cCCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;;s15;d7s10;s7d11;s8s9;d8s11s16;s10;;d12;;s15s16;s13;s14;s6s17;s12;s18;s24d26s31s32;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s21;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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188493_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188493_s0_t1.sdf