CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194220_p0 (2536811)

Formula C₂₁H₂₄FN₅O

MW 381.45

InChIKey PLAHKLNTWUKAKT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

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 3.07

logP 4.3725

PSA 62.53

MR 111.588

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.33071

PM7_Total_Energy_ev -4594.57621

PM7_Electronic_Energy_ev -36262.7687

PM7_Dipole_Debye 4.31466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 406.26

PM7_COSMO_Volue_cubic_ang 457.28

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.059612721365779

OPENEYE_Name ~{N}-[4-fluoro-3-(3-isobutylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)CC(C)C)F

Canonical_SMILES CC(Cc1cnc2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1)C

InChI 1/C21H24FN5O/c1-14(2)11-16-13-23-20-25-19(7-10-27(16)20)17-12-15(5-6-18(17)22)24-21(28)26-8-3-4-9-26/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C21H24FN5O/c1-14(2)11-16-13-23-20-25-19(7-10-27(16)20)17-12-15(5-6-18(17)22)24-21(28)26-8-3-4-9-26/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3,(H,24,28)

AuxInfo 1/1/N:18,19,14,15,1,2,10,16,17,11,20,3,4,21,6,8,5,7,12,9,13,28,22,26,23,25,24,27/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s8;s18s19s20;s4d9;s9d12;s8s9s11;s13s16s17;s6s13;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s26;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;4.4947,2.6173,0;3.8527,3.8774,0;3.2346,1.9753,0;3.5437,2.9264,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;4.3402,2.1418,0;4.6493,3.0928,0;4.9703,2.4628,0;4.3283,3.7229,0;3.3772,4.0319,0;4.0073,4.3529,0;3.7102,1.8208,0;2.7591,2.1299,0;3.0682,3.0809,0;-2.1538,-4.2654,0;

Duplicates CHEMBL5194220_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p0.sdf

Formula	C₂₁H₂₄FN₅O
MW	381.45
InChIKey	PLAHKLNTWUKAKT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
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	3.07
logP	4.3725
PSA	62.53
MR	111.588
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.33071
PM7_Total_Energy_ev	-4594.57621
PM7_Electronic_Energy_ev	-36262.7687
PM7_Dipole_Debye	4.31466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	406.26
PM7_COSMO_Volue_cubic_ang	457.28
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.059612721365779
OPENEYE_Name	~{N}-[4-fluoro-3-(3-isobutylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)CC(C)C)F
Canonical_SMILES	CC(Cc1cnc2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1)C
InChI	1/C21H24FN5O/c1-14(2)11-16-13-23-20-25-19(7-10-27(16)20)17-12-15(5-6-18(17)22)24-21(28)26-8-3-4-9-26/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C21H24FN5O/c1-14(2)11-16-13-23-20-25-19(7-10-27(16)20)17-12-15(5-6-18(17)22)24-21(28)26-8-3-4-9-26/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3,(H,24,28)
AuxInfo	1/1/N:18,19,14,15,1,2,10,16,17,11,20,3,4,21,6,8,5,7,12,9,13,28,22,26,23,25,24,27/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s8;s18s19s20;s4d9;s9d12;s8s9s11;s13s16s17;s6s13;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s26;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;4.4947,2.6173,0;3.8527,3.8774,0;3.2346,1.9753,0;3.5437,2.9264,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;4.3402,2.1418,0;4.6493,3.0928,0;4.9703,2.4628,0;4.3283,3.7229,0;3.3772,4.0319,0;4.0073,4.3529,0;3.7102,1.8208,0;2.7591,2.1299,0;3.0682,3.0809,0;-2.1538,-4.2654,0;
Duplicates	CHEMBL5194220_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p0.sdf