CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186757 (2528630)

Formula C₂₁H₂₅N₅O₅

MW 427.46

InChIKey QOIMBUAYNDJPGJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.9228

PSA 134.78

MR 110.702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.46082

PM7_Total_Energy_ev -5322.69345

PM7_Electronic_Energy_ev -45607.27352

PM7_Dipole_Debye 5.29252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 421.28

PM7_COSMO_Volue_cubic_ang 484.68

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.726378936068702

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

SMILES c1ccc(cc1)OC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1Oc1ccccc1

InChI 1/C21H25N5O5/c27-9-15-17(28)18(29)21(31-15)26-11-24-16-19(22-10-23-20(16)26)25-13-7-4-8-14(13)30-12-5-2-1-3-6-12/h1-3,5-6,10-11,13-15,17-18,21,27-29H,4,7-9H2,(H,22,23,25)/f/h25H

InChI_3D 1S/C21H25N5O5/c27-9-15-17(28)18(29)21(31-15)26-11-24-16-19(22-10-23-20(16)26)25-13-7-4-8-14(13)30-12-5-2-1-3-6-12/h1-3,5-6,10-11,13-15,17-18,21,27-29H,4,7-9H2,(H,22,23,25)/t13-,14-,15-,17-,18-,21-/m1/s1

AuxInfo 1/1/N:1,2,3,12,4,5,13,14,21,6,7,9,15,16,19,8,17,18,11,10,20,23,22,24,26,25,30,28,29,31,27/E:(2,3)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d8;s8;;s12;s12;s13;s14s15;;s17;s17;s18;s19;d6s10;s6d11;d7s8;s7s10s20;s11s15;s19s20;s17;s18;s21;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s26;s28;s29;s30;/rC:-5.9725,-.0714,0;-4.9781,-.1773,0;-6.3833,.8404,0;-4.3885,.6368,0;-5.7937,1.6545,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-4.7933,1.5569,0;.868,-1.515,0;;-1.5175,3.4968,0;-.9262,2.6884,0;-2.4696,3.1865,0;-1.5155,1.875,0;-2.4661,2.1865,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;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;-4.2067,2.3668,0;-6.2658,-.4763,0;-4.7747,-.634,0;-6.8807,.8912,0;-3.8913,.5839,0;-5.9991,2.1104,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.0851,3.7479,0;-1.7216,3.9533,0;-.554,2.3545,0;-.5555,3.0239,0;-2.5744,3.6754,0;-2.9667,3.1329,0;-1.7195,1.4185,0;-2.5703,1.6975,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5186757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186757.sdf

Formula	C₂₁H₂₅N₅O₅
MW	427.46
InChIKey	QOIMBUAYNDJPGJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.9228
PSA	134.78
MR	110.702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.46082
PM7_Total_Energy_ev	-5322.69345
PM7_Electronic_Energy_ev	-45607.27352
PM7_Dipole_Debye	5.29252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	421.28
PM7_COSMO_Volue_cubic_ang	484.68
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.726378936068702
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R},2~{R})-2-phenoxycyclopentyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1ccc(cc1)OC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1Oc1ccccc1
InChI	1/C21H25N5O5/c27-9-15-17(28)18(29)21(31-15)26-11-24-16-19(22-10-23-20(16)26)25-13-7-4-8-14(13)30-12-5-2-1-3-6-12/h1-3,5-6,10-11,13-15,17-18,21,27-29H,4,7-9H2,(H,22,23,25)/f/h25H
InChI_3D	1S/C21H25N5O5/c27-9-15-17(28)18(29)21(31-15)26-11-24-16-19(22-10-23-20(16)26)25-13-7-4-8-14(13)30-12-5-2-1-3-6-12/h1-3,5-6,10-11,13-15,17-18,21,27-29H,4,7-9H2,(H,22,23,25)/t13-,14-,15-,17-,18-,21-/m1/s1
AuxInfo	1/1/N:1,2,3,12,4,5,13,14,21,6,7,9,15,16,19,8,17,18,11,10,20,23,22,24,26,25,30,28,29,31,27/E:(2,3)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d8;s8;;s12;s12;s13;s14s15;;s17;s17;s18;s19;d6s10;s6d11;d7s8;s7s10s20;s11s15;s19s20;s17;s18;s21;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s26;s28;s29;s30;/rC:-5.9725,-.0714,0;-4.9781,-.1773,0;-6.3833,.8404,0;-4.3885,.6368,0;-5.7937,1.6545,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-4.7933,1.5569,0;.868,-1.515,0;;-1.5175,3.4968,0;-.9262,2.6884,0;-2.4696,3.1865,0;-1.5155,1.875,0;-2.4661,2.1865,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;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;-4.2067,2.3668,0;-6.2658,-.4763,0;-4.7747,-.634,0;-6.8807,.8912,0;-3.8913,.5839,0;-5.9991,2.1104,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.0851,3.7479,0;-1.7216,3.9533,0;-.554,2.3545,0;-.5555,3.0239,0;-2.5744,3.6754,0;-2.9667,3.1329,0;-1.7195,1.4185,0;-2.5703,1.6975,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5186757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186757.sdf