CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15915_s0_t0 (5266)

Formula C₁₇H₂₇N₅O₁₆P₂

MW 619.37

InChIKey BGVUOBMLRDMFQL-LZJYESSINA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 21

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.63

logP -3.7655

PSA 354.5

MR 123.809

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -704.91752

PM7_Total_Energy_ev -8462.39515

PM7_Electronic_Energy_ev -84368.40975

PM7_Dipole_Debye 6.82469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.699

PM7_LUMO_Energy_ev -1.861

PM7_COSMO_Area_square_ang 437.74

PM7_COSMO_Volue_cubic_ang 611.96

PM7_Electron_Affinity_ev 1.861

PM7_Ionization_Energy_ev 9.699

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -5.78

PM7_Electronigativity_ev 5.78

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 4.262362847665221

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-3-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-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(C(O4)C(CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]1O[C@@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2[nH]cnc3N)O)O)[C@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C17H26N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H3-,18,19,20,30,31,32,33)/q-1/p+1/fC17H27N5O16P2/h30,32H,18H2/q

InChI_3D 1S/C17H28N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2,18H2,(H,19,20)(H,30,31)(H,32,33)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1

AuxInfo 1/6/N:16,15,1,2,17,11,3,8,6,7,9,10,12,4,5,13,14,22,19,18,20,21,32,33,29,27,28,30,31,24,35,23,34,37,25,26,36,38,40,39/E:(30,31)(32,33)/F:16,15,1,2,17,11,3,8,6,7,9,10,12,4,5,13,14,22,19,18,20,21,32,33,29,27,28,30,31,35,24,34,23,37,25,26,36,38,40,39/CRV:20-1/rA:67cCCCCCCCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6;s8;s7;s9;s10;s11;;s12s16;s1s5;d1s4;d2s3;s2d5s13;s4;;;s11s13;s12s14;s6;s7;s8;s9;s10;s16;s17;;;s14;s15;;d23s34s36s38;d24s35s37s38;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s22;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-3.4327,-10.3699,0;-4.319,-9.9068,0;1.965,-4.3904,0;2.6343,-3.6455,0;-2.5854,-9.8387,0;1.0521,-3.9822,0;-4.3585,-8.9024,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;-7.0447,-9.4911,0;-6.0679,-9.277,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9588,-6.6233,0;.846,-7.8578,0;1.1523,-2.9869,0;-3.5116,-8.361,0;-2.2573,-11.6664,0;-4.8493,-11.5745,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.8748,-9.4691,0;-8.0215,-9.7052,0;-6.282,-8.3002,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.7384,-10.7655,0;-4.8145,-9.8398,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.3969,-10.3018,0;.5628,-3.8795,0;-4.5496,-8.4404,0;2.5917,-2.5743,0;-2.1295,-8.9027,0;.9876,-5.8011,0;.0365,-5.4925,0;-7.1518,-9.0027,0;-6.9377,-9.9795,0;-5.9609,-9.7654,0;-.433,1.25,0;.433,1.25,0;-2.4102,-12.1425,0;-5.3377,-11.6815,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.539,-9.8395,0;-8.3584,-9.3357,0;-5.9125,-7.9633,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;

Duplicates ChEBI15915_s0_t0;ChEBI16693_s0_t0;ChEBI59966_s0_t0;ChEBI61530_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t0.sdf

Formula	C₁₇H₂₇N₅O₁₆P₂
MW	619.37
InChIKey	BGVUOBMLRDMFQL-LZJYESSINA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	21
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.63
logP	-3.7655
PSA	354.5
MR	123.809
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-704.91752
PM7_Total_Energy_ev	-8462.39515
PM7_Electronic_Energy_ev	-84368.40975
PM7_Dipole_Debye	6.82469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.699
PM7_LUMO_Energy_ev	-1.861
PM7_COSMO_Area_square_ang	437.74
PM7_COSMO_Volue_cubic_ang	611.96
PM7_Electron_Affinity_ev	1.861
PM7_Ionization_Energy_ev	9.699
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-5.78
PM7_Electronigativity_ev	5.78
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	4.262362847665221
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-3-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-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(C(O4)C(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2[nH]cnc3N)O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C17H26N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H3-,18,19,20,30,31,32,33)/q-1/p+1/fC17H27N5O16P2/h30,32H,18H2/q
InChI_3D	1S/C17H28N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2,18H2,(H,19,20)(H,30,31)(H,32,33)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1
AuxInfo	1/6/N:16,15,1,2,17,11,3,8,6,7,9,10,12,4,5,13,14,22,19,18,20,21,32,33,29,27,28,30,31,24,35,23,34,37,25,26,36,38,40,39/E:(30,31)(32,33)/F:16,15,1,2,17,11,3,8,6,7,9,10,12,4,5,13,14,22,19,18,20,21,32,33,29,27,28,30,31,35,24,34,23,37,25,26,36,38,40,39/CRV:20-1/rA:67cCCCCCCCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6;s8;s7;s9;s10;s11;;s12s16;s1s5;d1s4;d2s3;s2d5s13;s4;;;s11s13;s12s14;s6;s7;s8;s9;s10;s16;s17;;;s14;s15;;d23s34s36s38;d24s35s37s38;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s22;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-3.4327,-10.3699,0;-4.319,-9.9068,0;1.965,-4.3904,0;2.6343,-3.6455,0;-2.5854,-9.8387,0;1.0521,-3.9822,0;-4.3585,-8.9024,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;-7.0447,-9.4911,0;-6.0679,-9.277,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9588,-6.6233,0;.846,-7.8578,0;1.1523,-2.9869,0;-3.5116,-8.361,0;-2.2573,-11.6664,0;-4.8493,-11.5745,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.8748,-9.4691,0;-8.0215,-9.7052,0;-6.282,-8.3002,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.7384,-10.7655,0;-4.8145,-9.8398,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.3969,-10.3018,0;.5628,-3.8795,0;-4.5496,-8.4404,0;2.5917,-2.5743,0;-2.1295,-8.9027,0;.9876,-5.8011,0;.0365,-5.4925,0;-7.1518,-9.0027,0;-6.9377,-9.9795,0;-5.9609,-9.7654,0;-.433,1.25,0;.433,1.25,0;-2.4102,-12.1425,0;-5.3377,-11.6815,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.539,-9.8395,0;-8.3584,-9.3357,0;-5.9125,-7.9633,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;
Duplicates	ChEBI15915_s0_t0;ChEBI16693_s0_t0;ChEBI59966_s0_t0;ChEBI61530_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15915_s0_t0.sdf