CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI567361 (108789)

Formula C₁₀H₁₂ClN₅O₃

MW 285.69

InChIKey PTOAARAWEBMLNO-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.2838

PSA 119.31

MR 66.522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.52833

PM7_Total_Energy_ev -3473.06173

PM7_Electronic_Energy_ev -23102.51269

PM7_Dipole_Debye 2.4636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 266.74

PM7_COSMO_Volue_cubic_ang 298.62

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.9845221855086144

OPENEYE_Name (2~{R},3~{S},5~{R})-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

SMILES c1nc2c(n1C3CC(C(O3)CO)O)nc(nc2N)Cl

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(Cl)nc2N

InChI 1/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,4,3,5,19,15,11,13,12,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s7;s10;s5;s1;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates ChEBI567361

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000567250-0000567499/ChEBI567361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000567250-0000567499/ChEBI567361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000567250-0000567499/ChEBI567361.sdf

Formula	C₁₀H₁₂ClN₅O₃
MW	285.69
InChIKey	PTOAARAWEBMLNO-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.2838
PSA	119.31
MR	66.522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.52833
PM7_Total_Energy_ev	-3473.06173
PM7_Electronic_Energy_ev	-23102.51269
PM7_Dipole_Debye	2.4636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	266.74
PM7_COSMO_Volue_cubic_ang	298.62
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.9845221855086144
OPENEYE_Name	(2~{R},3~{S},5~{R})-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)nc(nc2N)Cl
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(Cl)nc2N
InChI	1/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,4,3,5,19,15,11,13,12,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s7;s10;s5;s1;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	ChEBI567361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000567250-0000567499/ChEBI567361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000567250-0000567499/ChEBI567361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000567250-0000567499/ChEBI567361.sdf