CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187580_m2_p7 (2529500)

Formula C₁₂H₁₆N₅O₂

MW 262.29

InChIKey BEKIDHNPOGWQMT-MUYPNIDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 0.5171

PSA 87.72

MR 77.1091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.75371

PM7_Total_Energy_ev -3203.77602

PM7_Electronic_Energy_ev -22133.07875

PM7_Dipole_Debye 10.02826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -4.268

PM7_COSMO_Area_square_ang 278.9

PM7_COSMO_Volue_cubic_ang 304.11

PM7_Electron_Affinity_ev 4.268

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -7.944

PM7_Electronigativity_ev 7.944

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 8.583669205658325

OPENEYE_Name methyl (2~{S},4~{R})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-ium-2-carboxylate

SMILES c1c[nH]c2c1c(ncn2)N3CC[NH2+]C(C3)C(=O)OC

Canonical_SMILES COC(=O)[C@H]1[NH2+]CCN(C1)c1ncnc2c1cc[nH]2

InChI 1/C12H15N5O2/c1-19-12(18)9-6-17(5-4-13-9)11-8-2-3-14-10(8)15-7-16-11/h2-3,7,9,13H,4-6H2,1H3,(H,14,15,16)/p+1/fC12H16N5O2/h13-14H/q+1

InChI_3D 1S/C12H15N5O2/c1-19-12(18)9-6-17(5-4-13-9)11-8-2-3-14-10(8)15-7-16-11/h2-3,7,9,13H,4-6H2,1H3,(H,14,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:12,1,2,8,9,10,3,4,11,5,6,7,16,15,13,14,17,18,19/F:m/rA:35cCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;;s7s10;;d3s5;s3d6;s2s5;s8s11;s6s9s10;d7;s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s16;s16;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.2981,4.3417,0;-.9584,2.6996,0;-.9584,1.6945,0;-2.6932,1.6945,0;-2.6932,2.6996,0;-4.6292,5.45,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,3.2071,0;-1.8258,1.1969,0;-2.6582,5.1103,0;-4.2835,4.5116,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.4662,2.6118,0;-.7856,3.1688,0;-.7883,1.2243,0;-.4659,1.7809,0;-3.1857,1.7809,0;-2.8633,1.2243,0;-3.1854,2.6118,0;-5.0984,5.2771,0;-4.16,5.6228,0;-4.802,5.9191,0;.1545,-2.1049,0;-1.5037,3.5895,0;-2.1479,3.5895,0;

Duplicates CHEMBL5187580_m2_p7;CHEMBL5221910_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187580_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187580_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187580_m2_p7.sdf

Formula	C₁₂H₁₆N₅O₂
MW	262.29
InChIKey	BEKIDHNPOGWQMT-MUYPNIDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	0.5171
PSA	87.72
MR	77.1091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.75371
PM7_Total_Energy_ev	-3203.77602
PM7_Electronic_Energy_ev	-22133.07875
PM7_Dipole_Debye	10.02826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-4.268
PM7_COSMO_Area_square_ang	278.9
PM7_COSMO_Volue_cubic_ang	304.11
PM7_Electron_Affinity_ev	4.268
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-7.944
PM7_Electronigativity_ev	7.944
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	8.583669205658325
OPENEYE_Name	methyl (2~{S},4~{R})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-ium-2-carboxylate
SMILES	c1c[nH]c2c1c(ncn2)N3CC[NH2+]C(C3)C(=O)OC
Canonical_SMILES	COC(=O)[C@H]1[NH2+]CCN(C1)c1ncnc2c1cc[nH]2
InChI	1/C12H15N5O2/c1-19-12(18)9-6-17(5-4-13-9)11-8-2-3-14-10(8)15-7-16-11/h2-3,7,9,13H,4-6H2,1H3,(H,14,15,16)/p+1/fC12H16N5O2/h13-14H/q+1
InChI_3D	1S/C12H15N5O2/c1-19-12(18)9-6-17(5-4-13-9)11-8-2-3-14-10(8)15-7-16-11/h2-3,7,9,13H,4-6H2,1H3,(H,14,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:12,1,2,8,9,10,3,4,11,5,6,7,16,15,13,14,17,18,19/F:m/rA:35cCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;;s7s10;;d3s5;s3d6;s2s5;s8s11;s6s9s10;d7;s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s16;s16;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.2981,4.3417,0;-.9584,2.6996,0;-.9584,1.6945,0;-2.6932,1.6945,0;-2.6932,2.6996,0;-4.6292,5.45,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,3.2071,0;-1.8258,1.1969,0;-2.6582,5.1103,0;-4.2835,4.5116,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.4662,2.6118,0;-.7856,3.1688,0;-.7883,1.2243,0;-.4659,1.7809,0;-3.1857,1.7809,0;-2.8633,1.2243,0;-3.1854,2.6118,0;-5.0984,5.2771,0;-4.16,5.6228,0;-4.802,5.9191,0;.1545,-2.1049,0;-1.5037,3.5895,0;-2.1479,3.5895,0;
Duplicates	CHEMBL5187580_m2_p7;CHEMBL5221910_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187580_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187580_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187580_m2_p7.sdf