CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184076 (98816)

Formula C₁₉H₂₃N₅O₄

MW 385.42

InChIKey RIRGCFBBHQEQQH-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.5539

PSA 125.55

MR 101.676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.22606

PM7_Total_Energy_ev -4755.08406

PM7_Electronic_Energy_ev -38447.15507

PM7_Dipole_Debye 4.14302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 390.85

PM7_COSMO_Volue_cubic_ang 448.89

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.6746596708800383

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R})-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

SMILES c1ccc(cc1)CC(C)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H](Cc1ccccc1)C

InChI 1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/f/h23H

InChI_3D 1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,17,18,6,7,19,8,14,9,12,13,11,10,15,21,20,22,24,23,28,26,27,25/E:(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;;s12;s12;s13;;s8;s14;s16s17;d6s10;s6d11;d7s9;s7s10s15;s11s19;s14s15;s12;s13;s18;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s26;s27;s28;/rC:1.1392,4.9731,0;.1391,4.976,0;1.6417,4.1085,0;-.3635,4.1055,0;1.1391,3.238,0;-.868,-1.5137,0;2.4178,-1.0115,0;.134,3.2321,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7321,2,0;-.366,2.366,0;-.6605,-3.6225,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.3892,5.4061,0;-.1102,5.4094,0;2.1417,4.1092,0;-.8634,4.107,0;1.3904,2.8057,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.4821,2.433,0;-2.1651,2.25,0;-1.9821,1.567,0;-.799,2.616,0;.067,2.116,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.116,1.067,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI184076

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184076.sdf

Formula	C₁₉H₂₃N₅O₄
MW	385.42
InChIKey	RIRGCFBBHQEQQH-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.5539
PSA	125.55
MR	101.676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.22606
PM7_Total_Energy_ev	-4755.08406
PM7_Electronic_Energy_ev	-38447.15507
PM7_Dipole_Debye	4.14302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	390.85
PM7_COSMO_Volue_cubic_ang	448.89
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.6746596708800383
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R})-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1ccc(cc1)CC(C)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H](Cc1ccccc1)C
InChI	1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/f/h23H
InChI_3D	1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,17,18,6,7,19,8,14,9,12,13,11,10,15,21,20,22,24,23,28,26,27,25/E:(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;;s12;s12;s13;;s8;s14;s16s17;d6s10;s6d11;d7s9;s7s10s15;s11s19;s14s15;s12;s13;s18;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s26;s27;s28;/rC:1.1392,4.9731,0;.1391,4.976,0;1.6417,4.1085,0;-.3635,4.1055,0;1.1391,3.238,0;-.868,-1.5137,0;2.4178,-1.0115,0;.134,3.2321,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7321,2,0;-.366,2.366,0;-.6605,-3.6225,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.3892,5.4061,0;-.1102,5.4094,0;2.1417,4.1092,0;-.8634,4.107,0;1.3904,2.8057,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.4821,2.433,0;-2.1651,2.25,0;-1.9821,1.567,0;-.799,2.616,0;.067,2.116,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.116,1.067,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI184076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184076.sdf