CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190266_p0 (2532453)

Formula C₂₀H₂₃FN₆O

MW 382.44

InChIKey YRBYDPMAWHOBQP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.0673

PSA 74.56

MR 111.12

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.86255

PM7_Total_Energy_ev -4643.9526

PM7_Electronic_Energy_ev -36148.48611

PM7_Dipole_Debye 5.77504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.975

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 406.47

PM7_COSMO_Volue_cubic_ang 449.22

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 7.975

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 2.7196463995516953

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

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

Canonical_SMILES CC(Nc1cnc2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1)C

InChI 1/C20H23FN6O/c1-13(2)23-18-12-22-19-25-17(7-10-27(18)19)15-11-14(5-6-16(15)21)24-20(28)26-8-3-4-9-26/h5-7,10-13,23H,3-4,8-9H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C20H23FN6O/c1-13(2)23-18-12-22-19-25-17(7-10-27(18)19)15-11-14(5-6-16(15)21)24-20(28)26-8-3-4-9-26/h5-7,10-13,23H,3-4,8-9H2,1-2H3,(H,24,28)

AuxInfo 1/1/N:18,19,14,15,1,2,10,16,17,11,3,4,20,6,5,7,12,8,9,13,28,21,26,25,22,24,23,27/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18s19;s4d9;s9d12;s8s9s11;s13s16s17;s6s13;s8s20;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;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;1.6646,2.7484,0;3.0769,2.6743,0;2.3337,2.0052,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;3.0028,1.262,0;.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;1.2931,2.4138,0;2.0362,3.0829,0;1.3301,3.12,0;2.7424,3.0459,0;3.4115,2.3027,0;3.4485,3.0089,0;1.9622,1.6707,0;-2.1538,-4.2654,0;3.4919,1.366,0;

Duplicates CHEMBL5190266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190266_p0.sdf

Formula	C₂₀H₂₃FN₆O
MW	382.44
InChIKey	YRBYDPMAWHOBQP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.0673
PSA	74.56
MR	111.12
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.86255
PM7_Total_Energy_ev	-4643.9526
PM7_Electronic_Energy_ev	-36148.48611
PM7_Dipole_Debye	5.77504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.975
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	406.47
PM7_COSMO_Volue_cubic_ang	449.22
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	7.975
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	2.7196463995516953
OPENEYE_Name	~{N}-[4-fluoro-3-[3-(isopropylamino)imidazo[1,2-a]pyrimidin-7-yl]phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)NC(C)C)F
Canonical_SMILES	CC(Nc1cnc2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1)C
InChI	1/C20H23FN6O/c1-13(2)23-18-12-22-19-25-17(7-10-27(18)19)15-11-14(5-6-16(15)21)24-20(28)26-8-3-4-9-26/h5-7,10-13,23H,3-4,8-9H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C20H23FN6O/c1-13(2)23-18-12-22-19-25-17(7-10-27(18)19)15-11-14(5-6-16(15)21)24-20(28)26-8-3-4-9-26/h5-7,10-13,23H,3-4,8-9H2,1-2H3,(H,24,28)
AuxInfo	1/1/N:18,19,14,15,1,2,10,16,17,11,3,4,20,6,5,7,12,8,9,13,28,21,26,25,22,24,23,27/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18s19;s4d9;s9d12;s8s9s11;s13s16s17;s6s13;s8s20;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;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;1.6646,2.7484,0;3.0769,2.6743,0;2.3337,2.0052,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;3.0028,1.262,0;.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;1.2931,2.4138,0;2.0362,3.0829,0;1.3301,3.12,0;2.7424,3.0459,0;3.4115,2.3027,0;3.4485,3.0089,0;1.9622,1.6707,0;-2.1538,-4.2654,0;3.4919,1.366,0;
Duplicates	CHEMBL5190266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190266_p0.sdf