CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199871 (2542865)

Formula C₂₂H₂₆ClN₅O₅

MW 475.93

InChIKey LFZLXYTXUUROTO-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.714

PSA 134.78

MR 120.078

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.64012

PM7_Total_Energy_ev -5726.01624

PM7_Electronic_Energy_ev -49670.59914

PM7_Dipole_Debye 3.1974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 454.03

PM7_COSMO_Volue_cubic_ang 533.59

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.6719094704198474

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

SMILES c1ccc(c(c1)COC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O)Cl

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1OCc1ccccc1Cl

InChI 1/C22H26ClN5O5/c23-13-5-2-1-4-12(13)9-32-15-7-3-6-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1-2,4-5,10-11,14-16,18-19,22,29-31H,3,6-9H2,(H,24,25,27)/f/h27H

InChI_3D 1S/C22H26ClN5O5/c23-13-5-2-1-4-12(13)9-32-15-7-3-6-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1-2,4-5,10-11,14-16,18-19,22,29-31H,3,6-9H2,(H,24,25,27)/t14-,15-,16-,18-,19-,22-/m1/s1

AuxInfo 1/1/N:1,2,12,3,4,13,14,22,21,5,6,7,9,15,16,19,8,17,18,11,10,20,33,24,23,25,27,26,31,29,30,32,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;;s12;s12;s13;s14s15;;s17;s17;s18;s7;s19;d5s10;s5d11;d6s8;s6s10s20;s11s15;s19s20;s17;s18;s22;s16s21;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s27;s29;s30;s31;/rC:2.401,6.8367,0;3.353,6.5306,0;1.656,6.1696,0;3.5622,5.5474,0;-.868,-1.5137,0;2.4178,-1.0115,0;1.8651,5.1864,0;.868,-.5079,0;2.8193,4.8703,0;.868,-1.515,0;;-2.4656,3.1894,0;-2.47,2.1878,0;-1.5125,3.4968,0;-1.5155,1.875,0;-.9286,2.685,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.1201,4.5194,0;-.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;.3751,3.8523,0;3.0274,3.8922,0;2.297,7.3258,0;3.7241,6.8658,0;1.1807,6.3247,0;4.0382,5.3944,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.963,3.139,0;-2.5681,3.6788,0;-2.5756,1.6991,0;-2.9671,2.242,0;-1.7145,3.9542,0;-1.0785,3.7451,0;-1.7195,1.4185,0;-.5573,2.3501,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.4537,4.1469,0;.7866,4.8919,0;-.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 CHEMBL5199871

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199871.sdf

Formula	C₂₂H₂₆ClN₅O₅
MW	475.93
InChIKey	LFZLXYTXUUROTO-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.714
PSA	134.78
MR	120.078
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.64012
PM7_Total_Energy_ev	-5726.01624
PM7_Electronic_Energy_ev	-49670.59914
PM7_Dipole_Debye	3.1974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	454.03
PM7_COSMO_Volue_cubic_ang	533.59
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.6719094704198474
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-[[(1~{R},2~{R})-2-[(2-chlorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1ccc(c(c1)COC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O)Cl
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1OCc1ccccc1Cl
InChI	1/C22H26ClN5O5/c23-13-5-2-1-4-12(13)9-32-15-7-3-6-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1-2,4-5,10-11,14-16,18-19,22,29-31H,3,6-9H2,(H,24,25,27)/f/h27H
InChI_3D	1S/C22H26ClN5O5/c23-13-5-2-1-4-12(13)9-32-15-7-3-6-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1-2,4-5,10-11,14-16,18-19,22,29-31H,3,6-9H2,(H,24,25,27)/t14-,15-,16-,18-,19-,22-/m1/s1
AuxInfo	1/1/N:1,2,12,3,4,13,14,22,21,5,6,7,9,15,16,19,8,17,18,11,10,20,33,24,23,25,27,26,31,29,30,32,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;;s12;s12;s13;s14s15;;s17;s17;s18;s7;s19;d5s10;s5d11;d6s8;s6s10s20;s11s15;s19s20;s17;s18;s22;s16s21;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s27;s29;s30;s31;/rC:2.401,6.8367,0;3.353,6.5306,0;1.656,6.1696,0;3.5622,5.5474,0;-.868,-1.5137,0;2.4178,-1.0115,0;1.8651,5.1864,0;.868,-.5079,0;2.8193,4.8703,0;.868,-1.515,0;;-2.4656,3.1894,0;-2.47,2.1878,0;-1.5125,3.4968,0;-1.5155,1.875,0;-.9286,2.685,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.1201,4.5194,0;-.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;.3751,3.8523,0;3.0274,3.8922,0;2.297,7.3258,0;3.7241,6.8658,0;1.1807,6.3247,0;4.0382,5.3944,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.963,3.139,0;-2.5681,3.6788,0;-2.5756,1.6991,0;-2.9671,2.242,0;-1.7145,3.9542,0;-1.0785,3.7451,0;-1.7195,1.4185,0;-.5573,2.3501,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.4537,4.1469,0;.7866,4.8919,0;-.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	CHEMBL5199871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199871.sdf