CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185758_p0 (2527556)

Formula C₂₃H₂₇FN₆O₂

MW 438.51

InChIKey WMXVJYKXMIBIRZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.8542

PSA 75

MR 127.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.76713

PM7_Total_Energy_ev -5361.5106

PM7_Electronic_Energy_ev -45169.52615

PM7_Dipole_Debye 4.06954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 446.04

PM7_COSMO_Volue_cubic_ang 507.92

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 2.870395310166961

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

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOC(C5)(C)C)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)ncc2N1CCOC(C1)(C)C)F

InChI 1/C23H27FN6O2/c1-23(2)15-29(11-12-32-23)20-14-25-21-27-19(7-10-30(20)21)17-13-16(5-6-18(17)24)26-22(31)28-8-3-4-9-28/h5-7,10,13-14H,3-4,8-9,11-12,15H2,1-2H3,(H,26,31)/f/h26H

InChI_3D 1S/C23H27FN6O2/c1-23(2)15-29(11-12-32-23)20-14-25-21-27-19(7-10-30(20)21)17-13-16(5-6-18(17)24)26-22(31)28-8-3-4-9-28/h5-7,10,13-14H,3-4,8-9,11-12,15H2,1-2H3,(H,26,31)

AuxInfo 1/1/N:22,23,14,15,1,2,10,16,17,11,18,20,3,4,19,6,5,7,12,8,9,13,21,32,24,29,25,28,27,26,30,31/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s21;s21;s4d9;s9d12;s8s9s11;s8s18s19;s13s16s17;s6s13;d13;s20s21;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s29;/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;4.2134,2.1804,0;2.5634,2.7166,0;4.5241,3.1364,0;2.874,3.6726,0;2.8061,5.4213,0;1.1406,3.9128,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;3.856,3.8873,0;-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;4.2299,1.6806,0;4.7085,2.1103,0;2.1217,2.9509,0;2.2563,2.322,0;4.9651,2.9007,0;4.8335,3.5291,0;3.3057,5.4406,0;2.3065,5.4019,0;2.7867,5.9209,0;1.2092,4.408,0;1.0719,3.4175,0;.6453,3.9814,0;-2.1538,-4.2654,0;

Duplicates CHEMBL5185758_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p0.sdf

Formula	C₂₃H₂₇FN₆O₂
MW	438.51
InChIKey	WMXVJYKXMIBIRZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.8542
PSA	75
MR	127.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.76713
PM7_Total_Energy_ev	-5361.5106
PM7_Electronic_Energy_ev	-45169.52615
PM7_Dipole_Debye	4.06954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	446.04
PM7_COSMO_Volue_cubic_ang	507.92
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	2.870395310166961
OPENEYE_Name	~{N}-[3-[3-[(4~{R})-2,2-dimethylmorpholin-4-yl]imidazo[1,2-a]pyrimidin-7-yl]-4-fluoro-phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOC(C5)(C)C)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)ncc2N1CCOC(C1)(C)C)F
InChI	1/C23H27FN6O2/c1-23(2)15-29(11-12-32-23)20-14-25-21-27-19(7-10-30(20)21)17-13-16(5-6-18(17)24)26-22(31)28-8-3-4-9-28/h5-7,10,13-14H,3-4,8-9,11-12,15H2,1-2H3,(H,26,31)/f/h26H
InChI_3D	1S/C23H27FN6O2/c1-23(2)15-29(11-12-32-23)20-14-25-21-27-19(7-10-30(20)21)17-13-16(5-6-18(17)24)26-22(31)28-8-3-4-9-28/h5-7,10,13-14H,3-4,8-9,11-12,15H2,1-2H3,(H,26,31)
AuxInfo	1/1/N:22,23,14,15,1,2,10,16,17,11,18,20,3,4,19,6,5,7,12,8,9,13,21,32,24,29,25,28,27,26,30,31/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s21;s21;s4d9;s9d12;s8s9s11;s8s18s19;s13s16s17;s6s13;d13;s20s21;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s29;/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;4.2134,2.1804,0;2.5634,2.7166,0;4.5241,3.1364,0;2.874,3.6726,0;2.8061,5.4213,0;1.1406,3.9128,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;3.856,3.8873,0;-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;4.2299,1.6806,0;4.7085,2.1103,0;2.1217,2.9509,0;2.2563,2.322,0;4.9651,2.9007,0;4.8335,3.5291,0;3.3057,5.4406,0;2.3065,5.4019,0;2.7867,5.9209,0;1.2092,4.408,0;1.0719,3.4175,0;.6453,3.9814,0;-2.1538,-4.2654,0;
Duplicates	CHEMBL5185758_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p0.sdf