CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195338 (2538041)

Formula C₈H₁₁N₃O

MW 165.19

InChIKey LLOPBTAFNVCFOF-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.2882

PSA 54.88

MR 45.9587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.90828

PM7_Total_Energy_ev -1984.95508

PM7_Electronic_Energy_ev -10448.37711

PM7_Dipole_Debye 2.96063

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 206.42

PM7_COSMO_Volue_cubic_ang 204.33

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.934598928609885

OPENEYE_Name ~{N}-pyrimidin-2-ylbutanamide

SMILES c1cnc(nc1)NC(=O)CCC

Canonical_SMILES CCCC(=O)Nc1ncccn1

InChI 1/C8H11N3O/c1-2-4-7(12)11-8-9-5-3-6-10-8/h3,5-6H,2,4H2,1H3,(H,9,10,11,12)/f/h11H

InChI_3D 1S/C8H11N3O/c1-2-4-7(12)11-8-9-5-3-6-10-8/h3,5-6H,2,4H2,1H3,(H,9,10,11,12)

AuxInfo 1/1/N:6,8,1,7,2,3,5,4,9,10,11,12/E:(5,6)(9,10)/F:m/E:m/rA:23nCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;;;s5;s6s7;s2d4;d3s4;s4s5;d5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;5.2076,3.9951,0;3.4726,3.0001,0;4.3401,3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.9588,4.4288,0;5.4563,3.5613,0;5.6413,4.2438,0;3.2239,3.4338,0;3.7214,2.5664,0;4.5888,3.0638,0;4.0913,3.9313,0;3.0346,1.2513,0;

Duplicates CHEMBL5195338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195338.sdf

Formula	C₈H₁₁N₃O
MW	165.19
InChIKey	LLOPBTAFNVCFOF-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.2882
PSA	54.88
MR	45.9587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.90828
PM7_Total_Energy_ev	-1984.95508
PM7_Electronic_Energy_ev	-10448.37711
PM7_Dipole_Debye	2.96063
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	206.42
PM7_COSMO_Volue_cubic_ang	204.33
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.934598928609885
OPENEYE_Name	~{N}-pyrimidin-2-ylbutanamide
SMILES	c1cnc(nc1)NC(=O)CCC
Canonical_SMILES	CCCC(=O)Nc1ncccn1
InChI	1/C8H11N3O/c1-2-4-7(12)11-8-9-5-3-6-10-8/h3,5-6H,2,4H2,1H3,(H,9,10,11,12)/f/h11H
InChI_3D	1S/C8H11N3O/c1-2-4-7(12)11-8-9-5-3-6-10-8/h3,5-6H,2,4H2,1H3,(H,9,10,11,12)
AuxInfo	1/1/N:6,8,1,7,2,3,5,4,9,10,11,12/E:(5,6)(9,10)/F:m/E:m/rA:23nCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;;;s5;s6s7;s2d4;d3s4;s4s5;d5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;5.2076,3.9951,0;3.4726,3.0001,0;4.3401,3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.9588,4.4288,0;5.4563,3.5613,0;5.6413,4.2438,0;3.2239,3.4338,0;3.7214,2.5664,0;4.5888,3.0638,0;4.0913,3.9313,0;3.0346,1.2513,0;
Duplicates	CHEMBL5195338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195338.sdf