CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17161_p0 (6185)

Formula C₂₁H₂₇N₇O₅

MW 457.49

InChIKey NVZJDPXVSWFFJJ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.42

logP -0.0055

PSA 171.88

MR 117.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.71679

PM7_Total_Energy_ev -5722.75361

PM7_Electronic_Energy_ev -50546.46705

PM7_Dipole_Debye 3.31793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 450.46

PM7_COSMO_Volue_cubic_ang 530.34

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.380415470688397

OPENEYE_Name (2~{S})-2-amino-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-hydroxyphenyl)propanamide

SMILES c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)N)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)O)N)O)n1cnc2c1ncnc2N(C)C

InChI 1/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/f/h26H

InChI_3D 1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,19,20,5,6,7,9,21,15,13,8,14,11,10,12,16,26,23,22,24,27,28,25,33,31,32,29,30/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;;;s7;s15;s12s19;d5s10;s5d11;d6s8;s6s10s16;s21;s12s13;s11s17s18;d12;s15s16;s9;s14;s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s26;s27;s31;s32;s33;/rC:3.0913,-9.9845,0;1.4414,-9.448,0;2.7805,-10.9404,0;1.1305,-10.4039,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4202,-9.2431,0;.868,-.5079,0;1.7985,-11.155,0;.868,-1.515,0;;3.3479,-6.3902,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;2.7294,-8.2921,0;4.8931,-1.8184,0;3.0387,-7.3411,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.9897,-7.6504,0;2.679,-5.6469,0;0,1,0;4.3261,-6.1825,0;3.0528,-2.3694,0;1.4892,-12.1059,0;.4908,-3.7742,0;5.5641,-1.0769,0;3.5803,-9.8799,0;1.1074,-9.0758,0;3.116,-11.3111,0;.6411,-10.5063,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.2539,-8.1375,0;3.2049,-8.4467,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.5632,-7.1865,0;4.3613,-7.3159,0;4.0935,-8.1395,0;2.1899,-5.7507,0;1.8237,-12.4776,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates ChEBI17161_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p0.sdf

Formula	C₂₁H₂₇N₇O₅
MW	457.49
InChIKey	NVZJDPXVSWFFJJ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.42
logP	-0.0055
PSA	171.88
MR	117.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.71679
PM7_Total_Energy_ev	-5722.75361
PM7_Electronic_Energy_ev	-50546.46705
PM7_Dipole_Debye	3.31793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	450.46
PM7_COSMO_Volue_cubic_ang	530.34
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.380415470688397
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)N)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)O)N)O)n1cnc2c1ncnc2N(C)C
InChI	1/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/f/h26H
InChI_3D	1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,19,20,5,6,7,9,21,15,13,8,14,11,10,12,16,26,23,22,24,27,28,25,33,31,32,29,30/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;;;s7;s15;s12s19;d5s10;s5d11;d6s8;s6s10s16;s21;s12s13;s11s17s18;d12;s15s16;s9;s14;s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s26;s27;s31;s32;s33;/rC:3.0913,-9.9845,0;1.4414,-9.448,0;2.7805,-10.9404,0;1.1305,-10.4039,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4202,-9.2431,0;.868,-.5079,0;1.7985,-11.155,0;.868,-1.515,0;;3.3479,-6.3902,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;2.7294,-8.2921,0;4.8931,-1.8184,0;3.0387,-7.3411,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.9897,-7.6504,0;2.679,-5.6469,0;0,1,0;4.3261,-6.1825,0;3.0528,-2.3694,0;1.4892,-12.1059,0;.4908,-3.7742,0;5.5641,-1.0769,0;3.5803,-9.8799,0;1.1074,-9.0758,0;3.116,-11.3111,0;.6411,-10.5063,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.2539,-8.1375,0;3.2049,-8.4467,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.5632,-7.1865,0;4.3613,-7.3159,0;4.0935,-8.1395,0;2.1899,-5.7507,0;1.8237,-12.4776,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	ChEBI17161_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17161_p0.sdf