CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185021_m2 (2526775)

Formula C₁₂H₁₄N₄O₂

MW 246.27

InChIKey WWNAKDRFVWZIMY-DXIHCBRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 1.3239

PSA 82.11

MR 69.9165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.22317

PM7_Total_Energy_ev -2997.96828

PM7_Electronic_Energy_ev -20084.35106

PM7_Dipole_Debye 4.43855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 253.15

PM7_COSMO_Volue_cubic_ang 282.75

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.5318553274682305

OPENEYE_Name (1~{R},3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

SMILES c1c[nH]c2c1c(ncn2)N3CCCC(C3)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2

InChI 1/C12H14N4O2/c17-12(18)8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,13,14,15)/f/h13,17H

InChI_3D 1S/C12H14N4O2/c17-12(18)8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1

AuxInfo 1/1/N:8,9,1,2,10,11,3,12,4,5,6,7,15,13,14,16,17,18/E:(17,18)/F:8,9,1,2,10,11,3,12,4,5,6,7,15,13,14,16,18,17/rA:32cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;d3s5;s3d6;s2s5;s6s10s11;d7;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.417,2.4076,0;-.9583,2.7098,0;-1.8258,3.2073,0;-.9583,1.7046,0;-2.6933,1.7046,0;-2.6933,2.7098,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.0591,3.1742,0;-4.7599,1.4682,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-2.1468,3.5906,0;-1.5048,3.5906,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-2.8634,3.18,0;.1545,-2.1049,0;-5.2524,1.3819,0;

Duplicates CHEMBL5185021_m2;CHEMBL5221798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185021_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185021_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185021_m2.sdf

Formula	C₁₂H₁₄N₄O₂
MW	246.27
InChIKey	WWNAKDRFVWZIMY-DXIHCBRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	1.3239
PSA	82.11
MR	69.9165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.22317
PM7_Total_Energy_ev	-2997.96828
PM7_Electronic_Energy_ev	-20084.35106
PM7_Dipole_Debye	4.43855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	253.15
PM7_COSMO_Volue_cubic_ang	282.75
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.5318553274682305
OPENEYE_Name	(1~{R},3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILES	c1c[nH]c2c1c(ncn2)N3CCCC(C3)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2
InChI	1/C12H14N4O2/c17-12(18)8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,13,14,15)/f/h13,17H
InChI_3D	1S/C12H14N4O2/c17-12(18)8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1
AuxInfo	1/1/N:8,9,1,2,10,11,3,12,4,5,6,7,15,13,14,16,17,18/E:(17,18)/F:8,9,1,2,10,11,3,12,4,5,6,7,15,13,14,16,18,17/rA:32cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;;s7s9s11;d3s5;s3d6;s2s5;s6s10s11;d7;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.417,2.4076,0;-.9583,2.7098,0;-1.8258,3.2073,0;-.9583,1.7046,0;-2.6933,1.7046,0;-2.6933,2.7098,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.0591,3.1742,0;-4.7599,1.4682,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.18,0;-.4658,2.6235,0;-2.1468,3.5906,0;-1.5048,3.5906,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-2.8634,3.18,0;.1545,-2.1049,0;-5.2524,1.3819,0;
Duplicates	CHEMBL5185021_m2;CHEMBL5221798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185021_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185021_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185021_m2.sdf