CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15819 (5199)

Formula C₁₅H₂₂N₅O₇P

MW 415.34

InChIKey DUISZFLWBAPRBR-JQCZHRDUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.38

logP 0.0059

PSA 181.89

MR 97.2394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.91627

PM7_Total_Energy_ev -5314.86277

PM7_Electronic_Energy_ev -42702.00784

PM7_Dipole_Debye 4.38482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 385.18

PM7_COSMO_Volue_cubic_ang 450.28

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.572368320610687

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)NCC=C(C)C)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C

InChI 1/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/f/h16,23-24H

InChI_3D 1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

AuxInfo 1/1/N:12,13,6,14,15,1,2,7,10,3,8,9,5,4,11,20,17,16,18,19,23,24,21,25,26,27,22,28/E:(1,2)(23,24,25)/F:12,13,6,14,15,1,2,7,10,3,8,9,5,4,11,20,17,16,18,19,23,24,25,26,21,27,22,28/E:(1,2)(23,24)/rA:50cCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s8;s8;s9;s7;s7;s6;s10;d1s4;s1d5;d2s3;s2s4s11;s5s14;;s10s11;s8;s9;;;s15;d21s25s26s27;s1;s2;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s20;s23;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;5.2638,-2.1539,0;4.5223,-1.4829,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates ChEBI15819

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15819.sdf

Formula	C₁₅H₂₂N₅O₇P
MW	415.34
InChIKey	DUISZFLWBAPRBR-JQCZHRDUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.38
logP	0.0059
PSA	181.89
MR	97.2394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.91627
PM7_Total_Energy_ev	-5314.86277
PM7_Electronic_Energy_ev	-42702.00784
PM7_Dipole_Debye	4.38482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	385.18
PM7_COSMO_Volue_cubic_ang	450.28
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.572368320610687
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)NCC=C(C)C)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C
InChI	1/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/f/h16,23-24H
InChI_3D	1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:12,13,6,14,15,1,2,7,10,3,8,9,5,4,11,20,17,16,18,19,23,24,21,25,26,27,22,28/E:(1,2)(23,24,25)/F:12,13,6,14,15,1,2,7,10,3,8,9,5,4,11,20,17,16,18,19,23,24,25,26,21,27,22,28/E:(1,2)(23,24)/rA:50cCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s8;s8;s9;s7;s7;s6;s10;d1s4;s1d5;d2s3;s2s4s11;s5s14;;s10s11;s8;s9;;;s15;d21s25s26s27;s1;s2;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s20;s23;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;5.2638,-2.1539,0;4.5223,-1.4829,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	ChEBI15819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15819.sdf