CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199247_p7 (2542206)

Formula C₂₁H₂₄FN₆O₂

MW 411.46

InChIKey RPKLYKIAZDWCDU-YTZAPTJLNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

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 1.34

logP 3.2898

PSA 77.9

MR 118.89

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.28362

PM7_Total_Energy_ev -5068.77421

PM7_Electronic_Energy_ev -40415.9357

PM7_Dipole_Debye 7.26402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.12

PM7_LUMO_Energy_ev -4.649

PM7_COSMO_Area_square_ang 421.52

PM7_COSMO_Volue_cubic_ang 466.08

PM7_Electron_Affinity_ev 4.649

PM7_Ionization_Energy_ev 11.12

PM7_Energy_Gap_ev 6.471

PM7_Global_Hardness_ev 3.2355

PM7_Global_Softness_ev 0.3090712409210323

PM7_Chemical_Potential_ev -7.8845

PM7_Electronigativity_ev 7.8845

PM7_Back_Donation_Energy_ev -0.808875

PM7_Electrophilicity_ev 9.606759426672848

OPENEYE_Name ~{N}-[2-fluoro-5-(6-morpholinoimidazo[1,2-a]pyrimidin-1-ium-2-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1c2cn3c([nH+]2)ncc(c3)N4CCOCC4)NC(=O)N5CCCC5)F

Canonical_SMILES O=C(N1CCCC1)Nc1cc(ccc1F)c1cn2c([nH]1)ncc(c2)N1CCOCC1

InChI 1/C21H23FN6O2/c22-17-4-3-15(11-18(17)25-21(29)27-5-1-2-6-27)19-14-28-13-16(12-23-20(28)24-19)26-7-9-30-10-8-26/h3-4,11-14H,1-2,5-10H2,(H,25,29)/p+1/fC21H24FN6O2/h24-25H/q+1

InChI_3D 1S/C21H24FN6O2/c22-17-4-3-15(11-18(17)25-21(29)27-5-1-2-6-27)19-14-28-13-16(12-23-20(28)24-19)26-7-9-30-10-8-26/h3-4,11-14,24H,1-2,5-10H2,(H,25,29)

AuxInfo 1/1/N:14,15,1,2,16,17,18,19,20,21,3,11,10,4,5,12,7,6,8,9,13,30,23,22,27,25,26,24,28,29/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4s5;;;;d10s11;;;s14;s14;s15;;;s18;s19;s8d9;s9d11;s4s9s10;s12s18s19;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;s21;s21;s27;s22;/rC:4.7832,1.3698,0;5.7884,1.3698,0;4.7834,-.3652,0;2.6938,1.3168,0;4.2858,.5023,0;5.7886,-.3652,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;7.286,-1.2355,0;8.1141,-3.6908,0;8.9836,-3.1939,0;7.3757,-3.0165,0;8.7821,-2.2128,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;7.7835,-2.103,0;6.286,-1.2326,0;7.7885,-.3709,0;-2.6115,2.5034,0;7.2962,.5024,0;4.5326,1.8024,0;6.0371,1.8036,0;4.5327,-.7979,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;8.4059,-4.0968,0;7.7405,-4.0231,0;9.4601,-3.0422,0;9.1846,-3.6517,0;7.0798,-3.4195,0;6.9435,-2.7652,0;8.7848,-1.7128,0;9.2797,-2.1636,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.0348,-1.6649,0;2.8483,-.7881,0;

Duplicates CHEMBL5199247_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199247_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199247_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199247_p7.sdf

Formula	C₂₁H₂₄FN₆O₂
MW	411.46
InChIKey	RPKLYKIAZDWCDU-YTZAPTJLNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
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	1.34
logP	3.2898
PSA	77.9
MR	118.89
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.28362
PM7_Total_Energy_ev	-5068.77421
PM7_Electronic_Energy_ev	-40415.9357
PM7_Dipole_Debye	7.26402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.12
PM7_LUMO_Energy_ev	-4.649
PM7_COSMO_Area_square_ang	421.52
PM7_COSMO_Volue_cubic_ang	466.08
PM7_Electron_Affinity_ev	4.649
PM7_Ionization_Energy_ev	11.12
PM7_Energy_Gap_ev	6.471
PM7_Global_Hardness_ev	3.2355
PM7_Global_Softness_ev	0.3090712409210323
PM7_Chemical_Potential_ev	-7.8845
PM7_Electronigativity_ev	7.8845
PM7_Back_Donation_Energy_ev	-0.808875
PM7_Electrophilicity_ev	9.606759426672848
OPENEYE_Name	~{N}-[2-fluoro-5-(6-morpholinoimidazo[1,2-a]pyrimidin-1-ium-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1c2cn3c([nH+]2)ncc(c3)N4CCOCC4)NC(=O)N5CCCC5)F
Canonical_SMILES	O=C(N1CCCC1)Nc1cc(ccc1F)c1cn2c([nH]1)ncc(c2)N1CCOCC1
InChI	1/C21H23FN6O2/c22-17-4-3-15(11-18(17)25-21(29)27-5-1-2-6-27)19-14-28-13-16(12-23-20(28)24-19)26-7-9-30-10-8-26/h3-4,11-14H,1-2,5-10H2,(H,25,29)/p+1/fC21H24FN6O2/h24-25H/q+1
InChI_3D	1S/C21H24FN6O2/c22-17-4-3-15(11-18(17)25-21(29)27-5-1-2-6-27)19-14-28-13-16(12-23-20(28)24-19)26-7-9-30-10-8-26/h3-4,11-14,24H,1-2,5-10H2,(H,25,29)
AuxInfo	1/1/N:14,15,1,2,16,17,18,19,20,21,3,11,10,4,5,12,7,6,8,9,13,30,23,22,27,25,26,24,28,29/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4s5;;;;d10s11;;;s14;s14;s15;;;s18;s19;s8d9;s9d11;s4s9s10;s12s18s19;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;s21;s21;s27;s22;/rC:4.7832,1.3698,0;5.7884,1.3698,0;4.7834,-.3652,0;2.6938,1.3168,0;4.2858,.5023,0;5.7886,-.3652,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;7.286,-1.2355,0;8.1141,-3.6908,0;8.9836,-3.1939,0;7.3757,-3.0165,0;8.7821,-2.2128,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;7.7835,-2.103,0;6.286,-1.2326,0;7.7885,-.3709,0;-2.6115,2.5034,0;7.2962,.5024,0;4.5326,1.8024,0;6.0371,1.8036,0;4.5327,-.7979,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;8.4059,-4.0968,0;7.7405,-4.0231,0;9.4601,-3.0422,0;9.1846,-3.6517,0;7.0798,-3.4195,0;6.9435,-2.7652,0;8.7848,-1.7128,0;9.2797,-2.1636,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.0348,-1.6649,0;2.8483,-.7881,0;
Duplicates	CHEMBL5199247_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199247_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199247_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199247_p7.sdf