CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194220_p7 (2536812)

Formula C₂₁H₂₅FN₅O

MW 382.46

InChIKey PLAHKLNTWUKAKT-LJIIXCSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.5867

PSA 65.43

MR 112.55

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.74989

PM7_Total_Energy_ev -4601.86235

PM7_Electronic_Energy_ev -36728.76153

PM7_Dipole_Debye 15.12239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.041

PM7_LUMO_Energy_ev -4.811

PM7_COSMO_Area_square_ang 408.91

PM7_COSMO_Volue_cubic_ang 457.57

PM7_Electron_Affinity_ev 4.811

PM7_Ionization_Energy_ev 11.041

PM7_Energy_Gap_ev 6.23

PM7_Global_Hardness_ev 3.115

PM7_Global_Softness_ev 0.32102728731942215

PM7_Chemical_Potential_ev -7.926

PM7_Electronigativity_ev 7.926

PM7_Back_Donation_Energy_ev -0.77875

PM7_Electrophilicity_ev 10.08370401284109

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

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

Canonical_SMILES CC(Cc1c[nH]c2n1ccc(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)/p+1/fC21H25FN5O/h23-24H/q+1

InChI_3D 1S/C21H25FN5O/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/h5-7,10,12-14,23H,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:53nCCCCCCCCCCCCCCCCCCCCCN+NNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.8483,-1.7939,0;

Duplicates CHEMBL5194220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p7.sdf

Formula	C₂₁H₂₅FN₅O
MW	382.46
InChIKey	PLAHKLNTWUKAKT-LJIIXCSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.5867
PSA	65.43
MR	112.55
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.74989
PM7_Total_Energy_ev	-4601.86235
PM7_Electronic_Energy_ev	-36728.76153
PM7_Dipole_Debye	15.12239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.041
PM7_LUMO_Energy_ev	-4.811
PM7_COSMO_Area_square_ang	408.91
PM7_COSMO_Volue_cubic_ang	457.57
PM7_Electron_Affinity_ev	4.811
PM7_Ionization_Energy_ev	11.041
PM7_Energy_Gap_ev	6.23
PM7_Global_Hardness_ev	3.115
PM7_Global_Softness_ev	0.32102728731942215
PM7_Chemical_Potential_ev	-7.926
PM7_Electronigativity_ev	7.926
PM7_Back_Donation_Energy_ev	-0.77875
PM7_Electrophilicity_ev	10.08370401284109
OPENEYE_Name	~{N}-[4-fluoro-3-(3-isobutylimidazo[1,2-a]pyrimidin-1-ium-7-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)CC(C)C)F
Canonical_SMILES	CC(Cc1c[nH]c2n1ccc(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)/p+1/fC21H25FN5O/h23-24H/q+1
InChI_3D	1S/C21H25FN5O/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/h5-7,10,12-14,23H,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:53nCCCCCCCCCCCCCCCCCCCCCN+NNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.8483,-1.7939,0;
Duplicates	CHEMBL5194220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194220_p7.sdf