CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185758_p7 (2527557)

Formula C₂₃H₂₈FN₆O₂

MW 439.51

InChIKey WMXVJYKXMIBIRZ-KORRDFMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.0684

PSA 77.9

MR 128.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.50494

PM7_Total_Energy_ev -5368.87119

PM7_Electronic_Energy_ev -45840.67075

PM7_Dipole_Debye 11.43277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.992

PM7_LUMO_Energy_ev -4.638

PM7_COSMO_Area_square_ang 448.33

PM7_COSMO_Volue_cubic_ang 511.36

PM7_Electron_Affinity_ev 4.638

PM7_Ionization_Energy_ev 10.992

PM7_Energy_Gap_ev 6.354

PM7_Global_Hardness_ev 3.177

PM7_Global_Softness_ev 0.3147623544224111

PM7_Chemical_Potential_ev -7.815

PM7_Electronigativity_ev 7.815

PM7_Back_Donation_Energy_ev -0.79425

PM7_Electrophilicity_ev 9.61193342776204

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

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CCOC(C5)(C)C)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)[nH]cc2N1CCOC(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)/p+1/fC23H28FN6O2/h25-26H/q+1

InChI_3D 1S/C23H28FN6O2/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/h5-7,10,13-14,25H,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:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.8483,-1.7939,0;

Duplicates CHEMBL5185758_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p7.sdf

Formula	C₂₃H₂₈FN₆O₂
MW	439.51
InChIKey	WMXVJYKXMIBIRZ-KORRDFMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.0684
PSA	77.9
MR	128.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.50494
PM7_Total_Energy_ev	-5368.87119
PM7_Electronic_Energy_ev	-45840.67075
PM7_Dipole_Debye	11.43277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.992
PM7_LUMO_Energy_ev	-4.638
PM7_COSMO_Area_square_ang	448.33
PM7_COSMO_Volue_cubic_ang	511.36
PM7_Electron_Affinity_ev	4.638
PM7_Ionization_Energy_ev	10.992
PM7_Energy_Gap_ev	6.354
PM7_Global_Hardness_ev	3.177
PM7_Global_Softness_ev	0.3147623544224111
PM7_Chemical_Potential_ev	-7.815
PM7_Electronigativity_ev	7.815
PM7_Back_Donation_Energy_ev	-0.79425
PM7_Electrophilicity_ev	9.61193342776204
OPENEYE_Name	~{N}-[3-[3-[(4~{R})-2,2-dimethylmorpholin-4-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]-4-fluoro-phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CCOC(C5)(C)C)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)[nH]cc2N1CCOC(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)/p+1/fC23H28FN6O2/h25-26H/q+1
InChI_3D	1S/C23H28FN6O2/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/h5-7,10,13-14,25H,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:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.8483,-1.7939,0;
Duplicates	CHEMBL5185758_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185758_p7.sdf