CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46574 (13643)

Formula C₂₁H₂₈N₆O₉

MW 508.49

InChIKey QAOHCFGKCWTBGC-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -1.75

logP -1.4763

PSA 191.67

MR 121.486

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.20441

PM7_Total_Energy_ev -6730.65597

PM7_Electronic_Energy_ev -63383.47806

PM7_Dipole_Debye 6.62233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 453.09

PM7_COSMO_Volue_cubic_ang 580.12

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 2.4057005025125626

OPENEYE_Name methyl (2~{S})-4-[3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,6-dimethyl-9-oxo-imidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)n(c4nc(c(n4c2=O)CCC(C(=O)OC)NC(=O)OC)C)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1n(C)c1n(c2=O)c(c(n1)C)CC[C@@H](C(=O)OC)NC(=O)OC

InChI 1/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/f/h24H

InChI_3D 1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1

AuxInfo 1/1/N:14,15,16,17,20,18,19,1,3,21,4,12,2,10,11,5,7,13,8,6,9,22,23,27,26,24,25,34,32,33,28,29,30,35,36,31/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;s2;;;;s10;s10;s11;s3;;;;s4;s12;s18;s8s20;d1s2;s3d6;s1s5s13;s4s6s7;s5s6s15;s9s21;d7;d8;d9;s12s13;s10;s11;s19;s8s16;s9s17;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s32;s33;s34;/rC:;1.5554,.5054,0;4.8306,-.0007,0;4.2423,.8089,0;1.5554,-.5054,0;3.2903,-.5011,0;2.4229,1.0075,0;4.2185,3.9711,0;6.4568,4.8209,0;-.8005,-2.9737,0;.1789,-2.7645,0;-1.299,-2.1069,0;.285,-1.7685,0;5.8306,-.0007,0;2.4248,-2.0029,0;3.0596,5.2583,0;8.104,4.2855,0;4.5514,1.7599,0;-2.4732,-.8093,0;4.8605,2.711,0;5.1695,3.662,0;.5942,.8178,0;4.2421,-.8105,0;.5941,-.8175,0;3.2903,.4998,0;2.4229,-1.0029,0;5.4786,4.613,0;2.4253,2.0075,0;3.4753,3.302,0;6.7659,5.7719,0;-.633,-1.3605,0;-.2595,-4.638,0;1.1789,-2.7651,0;-3.1441,-.0677,0;4.0107,4.9493,0;7.1259,4.0777,0;-.5,0,0;-1.2574,-3.1767,0;.2313,-3.2617,0;-1.7034,-2.401,0;.774,-1.8729,0;5.8306,.4993,0;5.8306,-.5007,0;6.3306,-.0007,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.4257,-2.5029,0;3.2142,5.7339,0;2.9051,4.7828,0;2.5841,5.4129,0;8.208,3.7965,0;8.0001,4.7746,0;8.5931,4.3895,0;4.0759,1.9145,0;5.0269,1.6054,0;-2.8439,-1.1447,0;-2.1024,-.4738,0;4.3849,2.8655,0;5.336,2.5564,0;5.6451,3.5075,0;5.1441,4.9846,0;-.594,-5.0096,0;1.4287,-3.1982,0;-3.6329,-.1729,0;

Duplicates ChEBI46574

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46574.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46574.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46574.sdf

Formula	C₂₁H₂₈N₆O₉
MW	508.49
InChIKey	QAOHCFGKCWTBGC-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-1.75
logP	-1.4763
PSA	191.67
MR	121.486
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.20441
PM7_Total_Energy_ev	-6730.65597
PM7_Electronic_Energy_ev	-63383.47806
PM7_Dipole_Debye	6.62233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	453.09
PM7_COSMO_Volue_cubic_ang	580.12
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	2.4057005025125626
OPENEYE_Name	methyl (2~{S})-4-[3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,6-dimethyl-9-oxo-imidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)n(c4nc(c(n4c2=O)CCC(C(=O)OC)NC(=O)OC)C)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1n(C)c1n(c2=O)c(c(n1)C)CC[C@@H](C(=O)OC)NC(=O)OC
InChI	1/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/f/h24H
InChI_3D	1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1
AuxInfo	1/1/N:14,15,16,17,20,18,19,1,3,21,4,12,2,10,11,5,7,13,8,6,9,22,23,27,26,24,25,34,32,33,28,29,30,35,36,31/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;s2;;;;s10;s10;s11;s3;;;;s4;s12;s18;s8s20;d1s2;s3d6;s1s5s13;s4s6s7;s5s6s15;s9s21;d7;d8;d9;s12s13;s10;s11;s19;s8s16;s9s17;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s32;s33;s34;/rC:;1.5554,.5054,0;4.8306,-.0007,0;4.2423,.8089,0;1.5554,-.5054,0;3.2903,-.5011,0;2.4229,1.0075,0;4.2185,3.9711,0;6.4568,4.8209,0;-.8005,-2.9737,0;.1789,-2.7645,0;-1.299,-2.1069,0;.285,-1.7685,0;5.8306,-.0007,0;2.4248,-2.0029,0;3.0596,5.2583,0;8.104,4.2855,0;4.5514,1.7599,0;-2.4732,-.8093,0;4.8605,2.711,0;5.1695,3.662,0;.5942,.8178,0;4.2421,-.8105,0;.5941,-.8175,0;3.2903,.4998,0;2.4229,-1.0029,0;5.4786,4.613,0;2.4253,2.0075,0;3.4753,3.302,0;6.7659,5.7719,0;-.633,-1.3605,0;-.2595,-4.638,0;1.1789,-2.7651,0;-3.1441,-.0677,0;4.0107,4.9493,0;7.1259,4.0777,0;-.5,0,0;-1.2574,-3.1767,0;.2313,-3.2617,0;-1.7034,-2.401,0;.774,-1.8729,0;5.8306,.4993,0;5.8306,-.5007,0;6.3306,-.0007,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.4257,-2.5029,0;3.2142,5.7339,0;2.9051,4.7828,0;2.5841,5.4129,0;8.208,3.7965,0;8.0001,4.7746,0;8.5931,4.3895,0;4.0759,1.9145,0;5.0269,1.6054,0;-2.8439,-1.1447,0;-2.1024,-.4738,0;4.3849,2.8655,0;5.336,2.5564,0;5.6451,3.5075,0;5.1441,4.9846,0;-.594,-5.0096,0;1.4287,-3.1982,0;-3.6329,-.1729,0;
Duplicates	ChEBI46574
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46574.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46574.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46574.sdf