CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194909 (2537564)

Formula C₁₂H₁₄N₄O₂

MW 246.27

InChIKey CCAIDZXBDBPSCL-NDKGDYFDNA-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 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.1647

PSA 71.11

MR 69.4297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.0158

PM7_Total_Energy_ev -2997.61766

PM7_Electronic_Energy_ev -20160.87536

PM7_Dipole_Debye 3.91828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 259.75

PM7_COSMO_Volue_cubic_ang 285.21

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.22

PM7_Electronigativity_ev 4.22

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.1585939393939393

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

SMILES c1c[nH]c2c1c(ncn2)N3CCCC3C(=O)OC

Canonical_SMILES COC(=O)[C@H]1CCCN1c1ncnc2c1cc[nH]2

InChI 1/C12H14N4O2/c1-18-12(17)9-3-2-6-16(9)11-8-4-5-13-10(8)14-7-15-11/h4-5,7,9H,2-3,6H2,1H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C12H14N4O2/c1-18-12(17)9-3-2-6-16(9)11-8-4-5-13-10(8)14-7-15-11/h4-5,7,9H,2-3,6H2,1H3,(H,13,14,15)/t9-/m1/s1

AuxInfo 1/1/N:12,8,9,1,2,10,3,4,11,5,6,7,15,13,14,16,17,18/F:m/rA:32cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;s7s9;;d3s5;s3d6;s2s5;s6s10s11;d7;s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.2338,2.5059,0;-1.3226,2.7387,0;-2.3241,2.7403,0;-1.0176,1.7865,0;-2.6374,1.7889,0;-5.2473,3.9105,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.0447,1.9208,0;-4.335,3.5008,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-1.3737,3.2361,0;-.8332,2.8411,0;-2.8129,2.8458,0;-2.2707,3.2374,0;-.5604,1.9889,0;-.7676,1.3534,0;-2.8885,1.3566,0;-5.0424,4.3666,0;-5.4521,3.4544,0;-5.7034,4.1154,0;.1545,-2.1049,0;

Duplicates CHEMBL5194909

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194909.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194909.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194909.sdf

Formula	C₁₂H₁₄N₄O₂
MW	246.27
InChIKey	CCAIDZXBDBPSCL-NDKGDYFDNA-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	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.1647
PSA	71.11
MR	69.4297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.0158
PM7_Total_Energy_ev	-2997.61766
PM7_Electronic_Energy_ev	-20160.87536
PM7_Dipole_Debye	3.91828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	259.75
PM7_COSMO_Volue_cubic_ang	285.21
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.22
PM7_Electronigativity_ev	4.22
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.1585939393939393
OPENEYE_Name	methyl (2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILES	c1c[nH]c2c1c(ncn2)N3CCCC3C(=O)OC
Canonical_SMILES	COC(=O)[C@H]1CCCN1c1ncnc2c1cc[nH]2
InChI	1/C12H14N4O2/c1-18-12(17)9-3-2-6-16(9)11-8-4-5-13-10(8)14-7-15-11/h4-5,7,9H,2-3,6H2,1H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C12H14N4O2/c1-18-12(17)9-3-2-6-16(9)11-8-4-5-13-10(8)14-7-15-11/h4-5,7,9H,2-3,6H2,1H3,(H,13,14,15)/t9-/m1/s1
AuxInfo	1/1/N:12,8,9,1,2,10,3,4,11,5,6,7,15,13,14,16,17,18/F:m/rA:32cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s8;s8;s7s9;;d3s5;s3d6;s2s5;s6s10s11;d7;s7s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.2338,2.5059,0;-1.3226,2.7387,0;-2.3241,2.7403,0;-1.0176,1.7865,0;-2.6374,1.7889,0;-5.2473,3.9105,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.0447,1.9208,0;-4.335,3.5008,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-1.3737,3.2361,0;-.8332,2.8411,0;-2.8129,2.8458,0;-2.2707,3.2374,0;-.5604,1.9889,0;-.7676,1.3534,0;-2.8885,1.3566,0;-5.0424,4.3666,0;-5.4521,3.4544,0;-5.7034,4.1154,0;.1545,-2.1049,0;
Duplicates	CHEMBL5194909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194909.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194909.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194909.sdf