CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106750 (7157)

Formula C₁₂H₁₃N₅O₃

MW 275.27

InChIKey CMJHWUKNQLPVPV-WYDWNVCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.9605

PSA 116.15

MR 70.1002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.29702

PM7_Total_Energy_ev -3464.59024

PM7_Electronic_Energy_ev -23627.23534

PM7_Dipole_Debye 4.82213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 272.44

PM7_COSMO_Volue_cubic_ang 306.11

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.3523681522748374

OPENEYE_Name 2-[(1~{S},4~{R})-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid

SMILES c1nc2c(c(n1)N)ncn2C3C=CC(C3)OCC(=O)O

Canonical_SMILES OC(=O)CO[C@@H]1C=C[C@@H](C1)n1cnc2c1ncnc2N

InChI 1/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/f/h18H,13H2

InChI_3D 1S/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/t7-,8+/m0/s1

AuxInfo 1/1/N:6,7,9,12,1,2,10,11,8,3,5,4,17,14,13,15,16,18,19,20/E:(18,19)/F:6,7,9,12,1,2,10,11,8,3,5,4,17,14,13,15,16,19,18,20/rA:33cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;;s6s9;s7s9;s8;d1s4;s1d5;d2s3;s2s4s10;s5;d8;s8;s11s12;s1;s2;s6;s7;s9;s9;s10;s11;s12;s12;s17;s17;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.8662,-4.3588,0;2.1968,-5.1036,0;.3578,-7.5488,0;1.3841,-3.7001,0;2.3665,-3.4907,0;1.2839,-4.6953,0;.6665,-6.5976,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.6203,-7.757,0;1.0272,-8.2917,0;.9752,-5.6465,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.3634,-4.4111,0;2.3006,-5.5927,0;.8841,-3.7017,0;1.3309,-3.2029,0;2.8234,-3.2876,0;.7946,-4.5925,0;.1909,-6.4433,0;1.1421,-6.752,0;-.433,1.25,0;.433,1.25,0;.8728,-8.7673,0;

Duplicates CHEMBL106750;CHEMBL107243;CHEMBL322057;CHEMBL326449

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106750.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106750.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106750.sdf

Formula	C₁₂H₁₃N₅O₃
MW	275.27
InChIKey	CMJHWUKNQLPVPV-WYDWNVCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.9605
PSA	116.15
MR	70.1002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.29702
PM7_Total_Energy_ev	-3464.59024
PM7_Electronic_Energy_ev	-23627.23534
PM7_Dipole_Debye	4.82213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	272.44
PM7_COSMO_Volue_cubic_ang	306.11
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.3523681522748374
OPENEYE_Name	2-[(1~{S},4~{R})-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C=CC(C3)OCC(=O)O
Canonical_SMILES	OC(=O)CO[C@@H]1C=C[C@@H](C1)n1cnc2c1ncnc2N
InChI	1/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/f/h18H,13H2
InChI_3D	1S/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/t7-,8+/m0/s1
AuxInfo	1/1/N:6,7,9,12,1,2,10,11,8,3,5,4,17,14,13,15,16,18,19,20/E:(18,19)/F:6,7,9,12,1,2,10,11,8,3,5,4,17,14,13,15,16,19,18,20/rA:33cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;;s6s9;s7s9;s8;d1s4;s1d5;d2s3;s2s4s10;s5;d8;s8;s11s12;s1;s2;s6;s7;s9;s9;s10;s11;s12;s12;s17;s17;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.8662,-4.3588,0;2.1968,-5.1036,0;.3578,-7.5488,0;1.3841,-3.7001,0;2.3665,-3.4907,0;1.2839,-4.6953,0;.6665,-6.5976,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.6203,-7.757,0;1.0272,-8.2917,0;.9752,-5.6465,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.3634,-4.4111,0;2.3006,-5.5927,0;.8841,-3.7017,0;1.3309,-3.2029,0;2.8234,-3.2876,0;.7946,-4.5925,0;.1909,-6.4433,0;1.1421,-6.752,0;-.433,1.25,0;.433,1.25,0;.8728,-8.7673,0;
Duplicates	CHEMBL106750;CHEMBL107243;CHEMBL322057;CHEMBL326449
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106750.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106750.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106750.sdf