CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186650 (2528516)

Formula C₁₂H₁₁N₃O₂

MW 229.24

InChIKey ZLXXCAUZZYFHLE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.2983

PSA 64.11

MR 62.3057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.77468

PM7_Total_Energy_ev -2770.75595

PM7_Electronic_Energy_ev -16297.58822

PM7_Dipole_Debye 1.92219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 261.21

PM7_COSMO_Volue_cubic_ang 265.57

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 3.0317639954609317

OPENEYE_Name benzyl ~{N}-pyrimidin-2-ylcarbamate

SMILES c1ccc(cc1)COC(=O)Nc2ncccn2

Canonical_SMILES O=C(Nc1ncccn1)OCc1ccccc1

InChI 1/C12H11N3O2/c16-12(15-11-13-7-4-8-14-11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14,15,16)/f/h15H

InChI_3D 1S/C12H11N3O2/c16-12(15-11-13-7-4-8-14-11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14,15,16)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,12,9,10,11,13,14,15,16,17/E:(2,3)(5,6)(7,8)(13,14)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;;s9;s7d10;d8s10;s10s11;d11;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s15;/rC:7.8016,-.5176,0;6.9356,-1.0177,0;7.8074,.4824,0;6.0665,-.5126,0;6.9383,.9875,0;;0,1.0051,0;.8674,-.4976,0;6.0635,.4926,0;1.7348,1.0051,0;3.4668,1.0001,0;5.1989,.9951,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.464,.0001,0;4.3343,1.4976,0;8.2339,-.7689,0;6.9348,-1.5177,0;8.2415,.7305,0;5.6335,-.7626,0;6.9412,1.4875,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.9476,.5628,0;5.4501,1.4274,0;2.6037,2.0026,0;

Duplicates CHEMBL5186650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186650.sdf

Formula	C₁₂H₁₁N₃O₂
MW	229.24
InChIKey	ZLXXCAUZZYFHLE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.2983
PSA	64.11
MR	62.3057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.77468
PM7_Total_Energy_ev	-2770.75595
PM7_Electronic_Energy_ev	-16297.58822
PM7_Dipole_Debye	1.92219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	261.21
PM7_COSMO_Volue_cubic_ang	265.57
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	3.0317639954609317
OPENEYE_Name	benzyl ~{N}-pyrimidin-2-ylcarbamate
SMILES	c1ccc(cc1)COC(=O)Nc2ncccn2
Canonical_SMILES	O=C(Nc1ncccn1)OCc1ccccc1
InChI	1/C12H11N3O2/c16-12(15-11-13-7-4-8-14-11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14,15,16)/f/h15H
InChI_3D	1S/C12H11N3O2/c16-12(15-11-13-7-4-8-14-11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14,15,16)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,12,9,10,11,13,14,15,16,17/E:(2,3)(5,6)(7,8)(13,14)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;;s9;s7d10;d8s10;s10s11;d11;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s15;/rC:7.8016,-.5176,0;6.9356,-1.0177,0;7.8074,.4824,0;6.0665,-.5126,0;6.9383,.9875,0;;0,1.0051,0;.8674,-.4976,0;6.0635,.4926,0;1.7348,1.0051,0;3.4668,1.0001,0;5.1989,.9951,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.464,.0001,0;4.3343,1.4976,0;8.2339,-.7689,0;6.9348,-1.5177,0;8.2415,.7305,0;5.6335,-.7626,0;6.9412,1.4875,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.9476,.5628,0;5.4501,1.4274,0;2.6037,2.0026,0;
Duplicates	CHEMBL5186650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186650.sdf