CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184733 (99434)

Formula C₁₇H₂₅N₅O₄

MW 363.42

InChIKey MIBAUVZDWWWONW-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

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 -0.01

logP 0.6675

PSA 125.55

MR 95.9431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.27751

PM7_Total_Energy_ev -4536.93228

PM7_Electronic_Energy_ev -36844.30612

PM7_Dipole_Debye 5.08551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 377.68

PM7_COSMO_Volue_cubic_ang 431.65

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.1208025062507443

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-ethyl-6-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydropyran-3,4,5-triol

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

Canonical_SMILES CC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCC=C(C)C

InChI 1/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/t10-,12-,13+,14-,17+/m1/s1

AuxInfo 1/1/N:15,13,14,17,6,16,1,2,7,11,3,9,8,10,5,4,12,22,19,18,20,21,25,24,26,23/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s8;s8;s9;s10;s7;s7;;s6;s11s15;d1s4;s1d5;d2s3;s2s4s12;s5s16;s11s12;s8;s9;s10;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;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;2.383,-4.4947,0;1.3937,-4.6405,0;2.7567,-3.5671,0;.7717,-3.8508,0;2.1348,-2.7774,0;-2.5981,3.5,0;-.866,3.5,0;-1.0564,-5.9052,0;-.866,1.5,0;-.3916,-5.1582,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1391,-2.9153,0;4.0958,-4.8535,0;1.9441,-6.3017,0;3.9239,-2.2632,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;2.368,-4.9944,0;.9533,-4.8774,0;3.1812,-3.8312,0;.3456,-3.5892,0;2.5758,-2.5418,0;-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;-.6829,-6.2376,0;-1.4299,-5.5728,0;-1.3888,-6.2788,0;-.616,1.933,0;-1.116,1.067,0;-.0181,-5.4906,0;-.7651,-4.8258,0;.433,1.25,0;4.2517,-5.3286,0;1.6117,-6.6752,0;4.4133,-2.3657,0;

Duplicates ChEBI184733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184733.sdf

Formula	C₁₇H₂₅N₅O₄
MW	363.42
InChIKey	MIBAUVZDWWWONW-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
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	-0.01
logP	0.6675
PSA	125.55
MR	95.9431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.27751
PM7_Total_Energy_ev	-4536.93228
PM7_Electronic_Energy_ev	-36844.30612
PM7_Dipole_Debye	5.08551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	377.68
PM7_COSMO_Volue_cubic_ang	431.65
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.1208025062507443
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-ethyl-6-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydropyran-3,4,5-triol
SMILES	c1nc2c(c(n1)NCC=C(C)C)ncn2C3C(C(C(C(O3)CC)O)O)O
Canonical_SMILES	CC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCC=C(C)C
InChI	1/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/t10-,12-,13+,14-,17+/m1/s1
AuxInfo	1/1/N:15,13,14,17,6,16,1,2,7,11,3,9,8,10,5,4,12,22,19,18,20,21,25,24,26,23/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s8;s8;s9;s10;s7;s7;;s6;s11s15;d1s4;s1d5;d2s3;s2s4s12;s5s16;s11s12;s8;s9;s10;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;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;2.383,-4.4947,0;1.3937,-4.6405,0;2.7567,-3.5671,0;.7717,-3.8508,0;2.1348,-2.7774,0;-2.5981,3.5,0;-.866,3.5,0;-1.0564,-5.9052,0;-.866,1.5,0;-.3916,-5.1582,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1391,-2.9153,0;4.0958,-4.8535,0;1.9441,-6.3017,0;3.9239,-2.2632,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;2.368,-4.9944,0;.9533,-4.8774,0;3.1812,-3.8312,0;.3456,-3.5892,0;2.5758,-2.5418,0;-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;-.6829,-6.2376,0;-1.4299,-5.5728,0;-1.3888,-6.2788,0;-.616,1.933,0;-1.116,1.067,0;-.0181,-5.4906,0;-.7651,-4.8258,0;.433,1.25,0;4.2517,-5.3286,0;1.6117,-6.6752,0;4.4133,-2.3657,0;
Duplicates	ChEBI184733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184733.sdf