CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27830_p7 (7859)

Formula C₁₉H₂₃N₇O₈P

MW 508.41

InChIKey KFKVKJLSMMCPPC-YTCGFHDWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.32

logP -1.2082

PSA 252.62

MR 120.32

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.63905

PM7_Total_Energy_ev -6488.40469

PM7_Electronic_Energy_ev -57486.42717

PM7_Dipole_Debye 10.77185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.171

PM7_LUMO_Energy_ev 1.311

PM7_COSMO_Area_square_ang 435.51

PM7_COSMO_Volue_cubic_ang 530.95

PM7_Electron_Affinity_ev -1.311

PM7_Ionization_Energy_ev 5.171

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -1.93

PM7_Electronigativity_ev 1.93

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 0.5746528849120642

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1cc(ccc1CC(C(=O)NC2C(C(OC2COP(=O)([O-])[O-])n3cnc4c3ncnc4N)O)[NH3+])O

Canonical_SMILES O=C([C@H](Cc1ccc(cc1)O)[NH3+])N[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/fC19H23N7O8P/h20,25H,21H2/q-1

InChI_3D 1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p+1/t11-,12+,13+,15+,19+/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,18,5,6,7,9,19,15,13,8,14,11,10,12,16,25,24,21,20,22,26,23,30,31,27,28,32,33,34,29,35/E:(1,2)(3,4)(30,31,32)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;s7;s15;s12s17;d5s10;s5d11;d6s8;s6s10s16;s11;s19;s12s13;d12;;s15s16;s9;s14;;;s18;d28s32s33s34;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s18;s18;s19;s24;s24;s25;s25;s26;s30;s31;s25;/rC:1.6733,-8.7347,0;3.3232,-9.2713,0;1.3624,-9.6906,0;3.0124,-10.2272,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.6521,-8.5299,0;.868,-.5079,0;2.0304,-10.4417,0;.868,-1.515,0;;3.5799,-5.6769,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;2.9614,-7.5789,0;4.8931,-1.8184,0;3.2706,-6.6279,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.2216,-6.9371,0;2.9109,-4.9336,0;4.558,-5.4692,0;6.9061,.406,0;3.0528,-2.3694,0;1.7212,-11.3927,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;1.3394,-8.3626,0;3.8122,-9.1667,0;.873,-9.793,0;3.348,-10.5978,0;-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;3.4369,-7.7335,0;2.4859,-7.4243,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.7951,-6.4733,0;-.433,1.25,0;.433,1.25,0;4.067,-7.4126,0;4.3762,-6.4617,0;2.4218,-5.0375,0;1.2321,-11.4965,0;.241,-4.2073,0;4.6971,-7.0918,0;

Duplicates ChEBI27830_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p7.sdf

Formula	C₁₉H₂₃N₇O₈P
MW	508.41
InChIKey	KFKVKJLSMMCPPC-YTCGFHDWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.32
logP	-1.2082
PSA	252.62
MR	120.32
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.63905
PM7_Total_Energy_ev	-6488.40469
PM7_Electronic_Energy_ev	-57486.42717
PM7_Dipole_Debye	10.77185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.171
PM7_LUMO_Energy_ev	1.311
PM7_COSMO_Area_square_ang	435.51
PM7_COSMO_Volue_cubic_ang	530.95
PM7_Electron_Affinity_ev	-1.311
PM7_Ionization_Energy_ev	5.171
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-1.93
PM7_Electronigativity_ev	1.93
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	0.5746528849120642
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1cc(ccc1CC(C(=O)NC2C(C(OC2COP(=O)([O-])[O-])n3cnc4c3ncnc4N)O)[NH3+])O
Canonical_SMILES	O=C([C@H](Cc1ccc(cc1)O)[NH3+])N[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/fC19H23N7O8P/h20,25H,21H2/q-1
InChI_3D	1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p+1/t11-,12+,13+,15+,19+/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,18,5,6,7,9,19,15,13,8,14,11,10,12,16,25,24,21,20,22,26,23,30,31,27,28,32,33,34,29,35/E:(1,2)(3,4)(30,31,32)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;s7;s15;s12s17;d5s10;s5d11;d6s8;s6s10s16;s11;s19;s12s13;d12;;s15s16;s9;s14;;;s18;d28s32s33s34;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s18;s18;s19;s24;s24;s25;s25;s26;s30;s31;s25;/rC:1.6733,-8.7347,0;3.3232,-9.2713,0;1.3624,-9.6906,0;3.0124,-10.2272,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.6521,-8.5299,0;.868,-.5079,0;2.0304,-10.4417,0;.868,-1.515,0;;3.5799,-5.6769,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;2.9614,-7.5789,0;4.8931,-1.8184,0;3.2706,-6.6279,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.2216,-6.9371,0;2.9109,-4.9336,0;4.558,-5.4692,0;6.9061,.406,0;3.0528,-2.3694,0;1.7212,-11.3927,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;1.3394,-8.3626,0;3.8122,-9.1667,0;.873,-9.793,0;3.348,-10.5978,0;-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;3.4369,-7.7335,0;2.4859,-7.4243,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.7951,-6.4733,0;-.433,1.25,0;.433,1.25,0;4.067,-7.4126,0;4.3762,-6.4617,0;2.4218,-5.0375,0;1.2321,-11.4965,0;.241,-4.2073,0;4.6971,-7.0918,0;
Duplicates	ChEBI27830_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p7.sdf