CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197010 (2539860)

Formula C₁₂H₁₆N₄O₂

MW 248.28

InChIKey CKXSKOOFQJLASI-NGCIAFQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 1.9421

PSA 90.9

MR 69.0012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.10728

PM7_Total_Energy_ev -3025.53063

PM7_Electronic_Energy_ev -20241.91031

PM7_Dipole_Debye 3.16947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 275.65

PM7_COSMO_Volue_cubic_ang 301.07

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.489260004792715

OPENEYE_Name (2~{S})-4-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid

SMILES c1c[nH]c2c1c(ncn2)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)Nc1ncnc2c1cc[nH]2)C

InChI 1/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/f/h13,16-17H

InChI_3D 1S/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/t9-/m0/s1

AuxInfo 1/1/N:8,9,1,2,10,3,12,4,11,5,6,7,15,13,14,16,17,18/E:(1,2)(17,18)/F:8,9,1,2,10,3,12,4,11,5,6,7,15,13,14,16,18,17/E:(1,2)/rA:34cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;;s7s10;s8s9s10;d3s5;s3d6;s2s5;s6s11;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s15;s16;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.1918,1.5809,0;-.8258,3.679,0;-1.1918,5.045,0;-2.1918,3.3129,0;-2.6918,2.4469,0;-1.6918,4.179,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-2.6918,.7148,0;-4.1918,1.5809,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-1.0758,3.2459,0;-.5758,4.112,0;-.3928,3.429,0;-.7588,4.795,0;-1.6248,5.295,0;-.9418,5.478,0;-1.7588,3.0629,0;-2.6248,3.5629,0;-3.1248,2.6969,0;-2.1248,4.429,0;.1545,-2.1049,0;-1.3928,2.1969,0;-4.4418,1.1479,0;

Duplicates CHEMBL5197010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197010.sdf

Formula	C₁₂H₁₆N₄O₂
MW	248.28
InChIKey	CKXSKOOFQJLASI-NGCIAFQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	1.9421
PSA	90.9
MR	69.0012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.10728
PM7_Total_Energy_ev	-3025.53063
PM7_Electronic_Energy_ev	-20241.91031
PM7_Dipole_Debye	3.16947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	275.65
PM7_COSMO_Volue_cubic_ang	301.07
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.489260004792715
OPENEYE_Name	(2~{S})-4-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILES	c1c[nH]c2c1c(ncn2)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)Nc1ncnc2c1cc[nH]2)C
InChI	1/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/f/h13,16-17H
InChI_3D	1S/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/t9-/m0/s1
AuxInfo	1/1/N:8,9,1,2,10,3,12,4,11,5,6,7,15,13,14,16,17,18/E:(1,2)(17,18)/F:8,9,1,2,10,3,12,4,11,5,6,7,15,13,14,16,18,17/E:(1,2)/rA:34cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;;s7s10;s8s9s10;d3s5;s3d6;s2s5;s6s11;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s15;s16;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.1918,1.5809,0;-.8258,3.679,0;-1.1918,5.045,0;-2.1918,3.3129,0;-2.6918,2.4469,0;-1.6918,4.179,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-2.6918,.7148,0;-4.1918,1.5809,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-1.0758,3.2459,0;-.5758,4.112,0;-.3928,3.429,0;-.7588,4.795,0;-1.6248,5.295,0;-.9418,5.478,0;-1.7588,3.0629,0;-2.6248,3.5629,0;-3.1248,2.6969,0;-2.1248,4.429,0;.1545,-2.1049,0;-1.3928,2.1969,0;-4.4418,1.1479,0;
Duplicates	CHEMBL5197010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197010.sdf