CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37463_s0_t0 (12079)

Formula C₁₅H₂₄N₅O₁₇P₃

MW 639.3

InChIKey BJPYFOBSEVZCAE-HQVCRQNCNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 22

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -3.7

logP -2.3703

PSA 370.38

MR 122.782

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -819.63461

PM7_Total_Energy_ev -8650.33211

PM7_Electronic_Energy_ev -85901.80307

PM7_Dipole_Debye 3.34171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 428.84

PM7_COSMO_Volue_cubic_ang 595.42

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.1808452797202795

OPENEYE_Name [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-ium-3-id-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] hydrogen phosphate

SMILES c1[n-]c-2[n+](cnc2c(n1)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(O4)CO)O)O)O)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1[nH]cnc2N)O)O

InChI 1/C15H23N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H5-,16,17,18,25,26,27,28,29,30,31)/q-1/p+1/fC15H24N5O17P3/h25-26,28,30H,16H2/q

InChI_3D 1S/C15H25N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2,16H2,(H,17,18)(H,28,29)(H,30,31)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

AuxInfo 1/6/N:15,14,1,2,11,10,3,7,6,9,8,4,5,12,13,20,17,16,18,19,29,27,26,28,21,30,31,23,33,22,32,36,24,25,34,35,37,38,40,39/E:(25,26,27)(28,29)(30,31)/F:15,14,1,2,11,10,3,7,6,9,8,4,5,12,13,20,17,16,18,19,29,27,26,28,30,31,21,33,23,32,22,36,24,25,34,35,37,38,40,39/E:(25,26)/CRV:18-1/rA:64cCCCCCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;s6;s7;s8;s9;s10;s11;s1s5;d1s4;d2s3;s2d5s12;s4;;;;s10s12;s11s13;s6;s7;s9;s15;;;;;s8;s13;s14;;d21s30s31s34;d22s32s35s37;d23s33s36s37;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s20;s20;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;-3.7097,-10.0399,0;2.6343,-3.6455,0;-2.7304,-9.8303,0;1.0521,-3.9822,0;-4.2087,-9.1734,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;-5.3835,-7.8763,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.2728,-1.221,0;-2.9588,-6.6233,0;.846,-7.8578,0;1.1523,-2.9869,0;-3.543,-8.4267,0;3.3809,-5.4188,0;-3.168,-11.704,0;-.9804,-9.8305,0;-6.0547,-7.1351,0;5.6695,-1.4431,0;5.4474,-2.8397,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;4.0507,-2.6177,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;4.8601,-2.0304,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;-4.1666,-10.2432,0;2.969,-4.017,0;-2.6778,-10.3275,0;.5628,-3.8795,0;-4.613,-9.4677,0;2.5917,-2.5743,0;-2.1358,-8.9384,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.7541,-8.2119,0;-5.0129,-7.5407,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-3.5023,-12.0757,0;-.7305,-10.2635,0;-6.5435,-7.2405,0;6.1261,-1.6467,0;5.2438,-3.2964,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;

Duplicates ChEBI37463_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t0.sdf

Formula	C₁₅H₂₄N₅O₁₇P₃
MW	639.3
InChIKey	BJPYFOBSEVZCAE-HQVCRQNCNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	22
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-3.7
logP	-2.3703
PSA	370.38
MR	122.782
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-819.63461
PM7_Total_Energy_ev	-8650.33211
PM7_Electronic_Energy_ev	-85901.80307
PM7_Dipole_Debye	3.34171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	428.84
PM7_COSMO_Volue_cubic_ang	595.42
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.1808452797202795
OPENEYE_Name	[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-ium-3-id-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] hydrogen phosphate
SMILES	c1[n-]c-2[n+](cnc2c(n1)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(O4)CO)O)O)O)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1[nH]cnc2N)O)O
InChI	1/C15H23N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H5-,16,17,18,25,26,27,28,29,30,31)/q-1/p+1/fC15H24N5O17P3/h25-26,28,30H,16H2/q
InChI_3D	1S/C15H25N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2,16H2,(H,17,18)(H,28,29)(H,30,31)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
AuxInfo	1/6/N:15,14,1,2,11,10,3,7,6,9,8,4,5,12,13,20,17,16,18,19,29,27,26,28,21,30,31,23,33,22,32,36,24,25,34,35,37,38,40,39/E:(25,26,27)(28,29)(30,31)/F:15,14,1,2,11,10,3,7,6,9,8,4,5,12,13,20,17,16,18,19,29,27,26,28,30,31,21,33,23,32,22,36,24,25,34,35,37,38,40,39/E:(25,26)/CRV:18-1/rA:64cCCCCCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;s6;s7;s8;s9;s10;s11;s1s5;d1s4;d2s3;s2d5s12;s4;;;;s10s12;s11s13;s6;s7;s9;s15;;;;;s8;s13;s14;;d21s30s31s34;d22s32s35s37;d23s33s36s37;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s20;s20;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;-3.7097,-10.0399,0;2.6343,-3.6455,0;-2.7304,-9.8303,0;1.0521,-3.9822,0;-4.2087,-9.1734,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;-5.3835,-7.8763,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.2728,-1.221,0;-2.9588,-6.6233,0;.846,-7.8578,0;1.1523,-2.9869,0;-3.543,-8.4267,0;3.3809,-5.4188,0;-3.168,-11.704,0;-.9804,-9.8305,0;-6.0547,-7.1351,0;5.6695,-1.4431,0;5.4474,-2.8397,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;4.0507,-2.6177,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;4.8601,-2.0304,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;-4.1666,-10.2432,0;2.969,-4.017,0;-2.6778,-10.3275,0;.5628,-3.8795,0;-4.613,-9.4677,0;2.5917,-2.5743,0;-2.1358,-8.9384,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.7541,-8.2119,0;-5.0129,-7.5407,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-3.5023,-12.0757,0;-.7305,-10.2635,0;-6.5435,-7.2405,0;6.1261,-1.6467,0;5.2438,-3.2964,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;
Duplicates	ChEBI37463_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t0.sdf