CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188498_s0_t1 (102806)

Formula C₁₇H₁₉N₆O₈P

MW 466.35

InChIKey RUVDQHSTESWHEI-BRWPLPOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.77

logP 0.9605

PSA 230.87

MR 108.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.23733

PM7_Total_Energy_ev -6000.73238

PM7_Electronic_Energy_ev -51027.5756

PM7_Dipole_Debye 3.06043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 393.5

PM7_COSMO_Volue_cubic_ang 475.18

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.108

PM7_Global_Hardness_ev 3.554

PM7_Global_Softness_ev 0.28137310073157007

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.8885

PM7_Electrophilicity_ev 3.3256955543050086

OPENEYE_Name (4-aminobenzoyl) [(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 phosphate

SMILES c1cc(ccc1C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)N

Canonical_SMILES Nc1ccc(cc1)C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O

InChI 1/C17H19N6O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H5,18,19,20,21,26,27,28)/f/h22H,18-19H2

InChI_3D 1S/C17H20N6O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,22,23,18,19,20,21,28,29,25,24,26,31,27,30,32/E:(1,2)(3,4)(27,28)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNN+NNO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;s5;;s13;s13;s14;s15;d7s10;s7d11;s8s9;d8s11s16;s6;s10;;d12;;s15s16;s13;s14;s12;s17;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s20;s22;s22;s23;s23;s28;s29;/rC:9.5318,.7238,0;8.2454,1.888,0;10.2063,1.4691,0;8.9199,2.6333,0;8.5547,.937,0;9.9037,2.4276,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;10.5748,3.1691,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;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;9.6844,.2476,0;7.7564,1.9925,0;10.6948,1.3624,0;8.7652,3.1087,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;11.0636,3.0639,0;10.4215,3.645,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188498_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188498_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188498_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188498_s0_t1.sdf

Formula	C₁₇H₁₉N₆O₈P
MW	466.35
InChIKey	RUVDQHSTESWHEI-BRWPLPOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.77
logP	0.9605
PSA	230.87
MR	108.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.23733
PM7_Total_Energy_ev	-6000.73238
PM7_Electronic_Energy_ev	-51027.5756
PM7_Dipole_Debye	3.06043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	393.5
PM7_COSMO_Volue_cubic_ang	475.18
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.108
PM7_Global_Hardness_ev	3.554
PM7_Global_Softness_ev	0.28137310073157007
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.8885
PM7_Electrophilicity_ev	3.3256955543050086
OPENEYE_Name	(4-aminobenzoyl) [(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 phosphate
SMILES	c1cc(ccc1C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O
InChI	1/C17H19N6O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H5,18,19,20,21,26,27,28)/f/h22H,18-19H2
InChI_3D	1S/C17H20N6O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,22,23,18,19,20,21,28,29,25,24,26,31,27,30,32/E:(1,2)(3,4)(27,28)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNN+NNO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;s5;;s13;s13;s14;s15;d7s10;s7d11;s8s9;d8s11s16;s6;s10;;d12;;s15s16;s13;s14;s12;s17;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s20;s22;s22;s23;s23;s28;s29;/rC:9.5318,.7238,0;8.2454,1.888,0;10.2063,1.4691,0;8.9199,2.6333,0;8.5547,.937,0;9.9037,2.4276,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;10.5748,3.1691,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;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;9.6844,.2476,0;7.7564,1.9925,0;10.6948,1.3624,0;8.7652,3.1087,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;11.0636,3.0639,0;10.4215,3.645,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188498_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188498_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188498_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188498_s0_t1.sdf