CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194999 (2537662)

Formula C₁₁H₁₂N₄O₂

MW 232.24

InChIKey KDTPEAZYZOOYCC-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 -0.24

logP 0.6321

PSA 71.11

MR 64.6227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.56493

PM7_Total_Energy_ev -2846.60251

PM7_Electronic_Energy_ev -17539.88699

PM7_Dipole_Debye 5.10238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 252.74

PM7_COSMO_Volue_cubic_ang 264.38

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.332844194096927

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

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

Canonical_SMILES COC(=O)C1CN(C1)c1ncnc2c1cc[nH]2

InChI 1/C11H12N4O2/c1-17-11(16)7-4-15(5-7)10-8-2-3-12-9(8)13-6-14-10/h2-3,6-7H,4-5H2,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C11H12N4O2/c1-17-11(16)7-4-15(5-7)10-8-2-3-12-9(8)13-6-14-10/h2-3,6-7H,4-5H2,1H3,(H,12,13,14)

AuxInfo 1/1/N:11,1,2,8,9,3,10,4,5,6,7,14,12,13,15,16,17/E:(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;s7s8s9;;d3s5;s3d6;s2s5;s6s8s9;d7;s7s11;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s14;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.5329,4.0681,0;-1.1188,2.6539,0;-2.5328,2.6539,0;-1.8258,3.361,0;-1.3082,5.2928,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-3.4988,3.8093,0;-2.2741,5.034,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7652,3.0075,0;-.7652,2.3004,0;-2.8864,2.3004,0;-2.8864,3.0075,0;-1.4722,3.7145,0;-1.4376,5.7758,0;-1.1788,4.8099,0;-.8252,5.4223,0;.1545,-2.1049,0;

Duplicates CHEMBL5194999

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194999.sdf

Formula	C₁₁H₁₂N₄O₂
MW	232.24
InChIKey	KDTPEAZYZOOYCC-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	-0.24
logP	0.6321
PSA	71.11
MR	64.6227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.56493
PM7_Total_Energy_ev	-2846.60251
PM7_Electronic_Energy_ev	-17539.88699
PM7_Dipole_Debye	5.10238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	252.74
PM7_COSMO_Volue_cubic_ang	264.38
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.332844194096927
OPENEYE_Name	methyl 1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylate
SMILES	c1c[nH]c2c1c(ncn2)N3CC(C3)C(=O)OC
Canonical_SMILES	COC(=O)C1CN(C1)c1ncnc2c1cc[nH]2
InChI	1/C11H12N4O2/c1-17-11(16)7-4-15(5-7)10-8-2-3-12-9(8)13-6-14-10/h2-3,6-7H,4-5H2,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C11H12N4O2/c1-17-11(16)7-4-15(5-7)10-8-2-3-12-9(8)13-6-14-10/h2-3,6-7H,4-5H2,1H3,(H,12,13,14)
AuxInfo	1/1/N:11,1,2,8,9,3,10,4,5,6,7,14,12,13,15,16,17/E:(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;s7s8s9;;d3s5;s3d6;s2s5;s6s8s9;d7;s7s11;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s14;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.5329,4.0681,0;-1.1188,2.6539,0;-2.5328,2.6539,0;-1.8258,3.361,0;-1.3082,5.2928,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-3.4988,3.8093,0;-2.2741,5.034,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7652,3.0075,0;-.7652,2.3004,0;-2.8864,2.3004,0;-2.8864,3.0075,0;-1.4722,3.7145,0;-1.4376,5.7758,0;-1.1788,4.8099,0;-.8252,5.4223,0;.1545,-2.1049,0;
Duplicates	CHEMBL5194999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194999.sdf