CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105636 (5843)

Formula C₁₂H₁₄N₆O₃

MW 290.28

InChIKey IDSNWXKWAHXXNG-IHUULYKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 0.7722

PSA 128.18

MR 72.0596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.22975

PM7_Total_Energy_ev -3663.16551

PM7_Electronic_Energy_ev -25876.70227

PM7_Dipole_Debye 6.15986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 281.96

PM7_COSMO_Volue_cubic_ang 320.38

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.742041598694943

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

SMILES c1nc2c(c(n1)N)ncn2C3C=CC(C3)OCC(=O)NO

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

InChI 1/C12H14N6O3/c13-11-10-12(15-5-14-11)18(6-16-10)7-1-2-8(3-7)21-4-9(19)17-20/h1-2,5-8,20H,3-4H2,(H,17,19)(H2,13,14,15)/f/h17H,13H2

InChI_3D 1S/C12H14N6O3/c13-11-10-12(15-5-14-11)18(6-16-10)7-1-2-8(3-7)21-4-9(19)17-20/h1-2,5-8,20H,3-4H2,(H,17,19)(H2,13,14,15)/t7-,8+/m1/s1

AuxInfo 1/1/N:6,7,9,12,1,2,10,11,8,3,5,4,17,14,13,15,18,16,19,20,21/F:m/rA:35cCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;;s6s9;s7s9;s8;d1s4;s1d5;d2s3;s2s4s10;s5;s8;d8;s18;s11s12;s1;s2;s6;s7;s9;s9;s10;s11;s12;s12;s17;s17;s18;s20;/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;1.0272,-8.2917,0;-.6203,-7.757,0;.7185,-9.2429,0;.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;1.5162,-8.1876,0;1.0532,-9.6143,0;

Duplicates CHEMBL105636;CHEMBL308914;CHEMBL420654

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105636.sdf

Formula	C₁₂H₁₄N₆O₃
MW	290.28
InChIKey	IDSNWXKWAHXXNG-IHUULYKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	0.7722
PSA	128.18
MR	72.0596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.22975
PM7_Total_Energy_ev	-3663.16551
PM7_Electronic_Energy_ev	-25876.70227
PM7_Dipole_Debye	6.15986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	281.96
PM7_COSMO_Volue_cubic_ang	320.38
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.742041598694943
OPENEYE_Name	2-[(1~{R},4~{S})-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyethanehydroxamic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C=CC(C3)OCC(=O)NO
Canonical_SMILES	ONC(=O)CO[C@H]1C=C[C@H](C1)n1cnc2c1ncnc2N
InChI	1/C12H14N6O3/c13-11-10-12(15-5-14-11)18(6-16-10)7-1-2-8(3-7)21-4-9(19)17-20/h1-2,5-8,20H,3-4H2,(H,17,19)(H2,13,14,15)/f/h17H,13H2
InChI_3D	1S/C12H14N6O3/c13-11-10-12(15-5-14-11)18(6-16-10)7-1-2-8(3-7)21-4-9(19)17-20/h1-2,5-8,20H,3-4H2,(H,17,19)(H2,13,14,15)/t7-,8+/m1/s1
AuxInfo	1/1/N:6,7,9,12,1,2,10,11,8,3,5,4,17,14,13,15,18,16,19,20,21/F:m/rA:35cCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;;s6s9;s7s9;s8;d1s4;s1d5;d2s3;s2s4s10;s5;s8;d8;s18;s11s12;s1;s2;s6;s7;s9;s9;s10;s11;s12;s12;s17;s17;s18;s20;/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;1.0272,-8.2917,0;-.6203,-7.757,0;.7185,-9.2429,0;.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;1.5162,-8.1876,0;1.0532,-9.6143,0;
Duplicates	CHEMBL105636;CHEMBL308914;CHEMBL420654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105636.sdf