CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185928 (2527751)

Formula C₉H₁₃N₃O

MW 179.22

InChIKey FDSDCQFFMLXXFA-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

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 0.91

logP 1.5342

PSA 54.88

MR 50.5057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.44925

PM7_Total_Energy_ev -2134.95602

PM7_Electronic_Energy_ev -12335.97884

PM7_Dipole_Debye 2.98224

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 217.32

PM7_COSMO_Volue_cubic_ang 226.44

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 2.864209586669552

OPENEYE_Name 2,2-dimethyl-~{N}-pyrimidin-2-yl-propanamide

SMILES c1cnc(nc1)NC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Nc1ncccn1

InChI 1/C9H13N3O/c1-9(2,3)7(13)12-8-10-5-4-6-11-8/h4-6H,1-3H3,(H,10,11,12,13)/f/h12H

InChI_3D 1S/C9H13N3O/c1-9(2,3)7(13)12-8-10-5-4-6-11-8/h4-6H,1-3H3,(H,10,11,12,13)

AuxInfo 1/1/N:6,7,8,1,2,3,5,4,9,10,11,12,13/E:(1,2,3)(5,6)(10,11)/F:m/E:m/rA:26nCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5s6s7s8;s2d4;d3s4;s4s5;d5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.2558,2.8757,0;3.6257,4.2407,0;4.6207,2.5057,0;4.9907,3.8707,0;4.1232,3.3732,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;2.3912,3.3782,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.192,3.9919,0;4.0595,4.4894,0;3.377,4.6744,0;5.0545,2.7545,0;4.187,2.257,0;4.8695,2.072,0;4.7419,4.3044,0;5.2394,3.437,0;5.4244,4.1195,0;3.6852,1.6245,0;

Duplicates CHEMBL5185928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185928.sdf

Formula	C₉H₁₃N₃O
MW	179.22
InChIKey	FDSDCQFFMLXXFA-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
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	0.91
logP	1.5342
PSA	54.88
MR	50.5057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.44925
PM7_Total_Energy_ev	-2134.95602
PM7_Electronic_Energy_ev	-12335.97884
PM7_Dipole_Debye	2.98224
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	217.32
PM7_COSMO_Volue_cubic_ang	226.44
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	2.864209586669552
OPENEYE_Name	2,2-dimethyl-~{N}-pyrimidin-2-yl-propanamide
SMILES	c1cnc(nc1)NC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Nc1ncccn1
InChI	1/C9H13N3O/c1-9(2,3)7(13)12-8-10-5-4-6-11-8/h4-6H,1-3H3,(H,10,11,12,13)/f/h12H
InChI_3D	1S/C9H13N3O/c1-9(2,3)7(13)12-8-10-5-4-6-11-8/h4-6H,1-3H3,(H,10,11,12,13)
AuxInfo	1/1/N:6,7,8,1,2,3,5,4,9,10,11,12,13/E:(1,2,3)(5,6)(10,11)/F:m/E:m/rA:26nCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5s6s7s8;s2d4;d3s4;s4s5;d5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.2558,2.8757,0;3.6257,4.2407,0;4.6207,2.5057,0;4.9907,3.8707,0;4.1232,3.3732,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;2.3912,3.3782,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.192,3.9919,0;4.0595,4.4894,0;3.377,4.6744,0;5.0545,2.7545,0;4.187,2.257,0;4.8695,2.072,0;4.7419,4.3044,0;5.2394,3.437,0;5.4244,4.1195,0;3.6852,1.6245,0;
Duplicates	CHEMBL5185928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185928.sdf