CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188041 (2529981)

Formula C₂₂H₁₉FN₄O

MW 374.42

InChIKey PGDGIPPIWZPWRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.4777

PSA 54.04

MR 109.865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.45977

PM7_Total_Energy_ev -4462.8081

PM7_Electronic_Energy_ev -38637.38284

PM7_Dipole_Debye 3.80956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.099

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 329.98

PM7_COSMO_Volue_cubic_ang 442.6

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.099

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -4.1615

PM7_Electronigativity_ev 4.1615

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 2.1991215555555557

OPENEYE_Name 4-[4-[2-(5-fluoro-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine

SMILES c1ccc2c(c1)N(CCO2)c3nccc(n3)CCc4c[nH]c5c4cc(cc5)F

Canonical_SMILES Fc1ccc2c(c1)c(CCc1ccnc(n1)N1CCOc3c1cccc3)c[nH]2

InChI 1/C22H19FN4O/c23-16-6-8-19-18(13-16)15(14-25-19)5-7-17-9-10-24-22(26-17)27-11-12-28-21-4-2-1-3-20(21)27/h1-4,6,8-10,13-14,25H,5,7,11-12H2

InChI_3D 1S/C22H19FN4O/c23-16-6-8-19-18(13-16)15(14-25-19)5-7-17-9-10-24-22(26-17)27-11-12-28-21-4-2-1-3-20(21)27/h1-4,6,8-10,13-14,25H,5,7,11-12H2

AuxInfo 1/0/N:1,2,4,5,21,6,22,3,7,9,19,20,8,10,12,16,17,11,13,14,15,18,28,23,25,24,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;;s8;d10s11;s3d11;d4;d5s14;s6d8;s7;;;s19;s12;s17s21;s9d18;d17s18;s10s13;s14s18s19;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0056,0;8.6572,-4.6198,0;.8679,-.4977,0;.8679,1.5135,0;8.9595,-3.6606,0;2.6124,-3.5038,0;7.3069,-3.1287,0;1.7406,-3.0037,0;6.186,-5.493,0;6.9968,-4.0795,0;6.0779,-4.4917,0;7.6728,-4.8259,0;1.7371,0,0;1.7358,1.0056,0;8.2844,-2.9151,0;3.4756,-2.999,0;2.6037,-1.4989,0;3.4748,.0023,0;3.4735,1.0079,0;5.2105,-3.9941,0;4.3431,-3.4966,0;1.7319,-1.9988,0;3.4756,-1.999,0;7.1717,-5.6994,0;2.6038,-.4989,0;2.6012,1.5123,0;8.5893,-1.9627,0;-.4326,-.2506,0;-.4337,1.2543,0;8.9928,-4.9904,0;.8677,-.9977,0;.8679,2.0135,0;9.448,-3.5538,0;2.6145,-4.0038,0;6.9714,-2.758,0;1.309,-3.2562,0;5.8155,-5.8287,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;4.9617,-4.4278,0;5.4593,-3.5604,0;4.5918,-3.0628,0;4.0943,-3.9303,0;7.3763,-6.1556,0;

Duplicates CHEMBL5188041

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188041.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188041.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188041.sdf

Formula	C₂₂H₁₉FN₄O
MW	374.42
InChIKey	PGDGIPPIWZPWRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.4777
PSA	54.04
MR	109.865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.45977
PM7_Total_Energy_ev	-4462.8081
PM7_Electronic_Energy_ev	-38637.38284
PM7_Dipole_Debye	3.80956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.099
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	329.98
PM7_COSMO_Volue_cubic_ang	442.6
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.099
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-4.1615
PM7_Electronigativity_ev	4.1615
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	2.1991215555555557
OPENEYE_Name	4-[4-[2-(5-fluoro-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
SMILES	c1ccc2c(c1)N(CCO2)c3nccc(n3)CCc4c[nH]c5c4cc(cc5)F
Canonical_SMILES	Fc1ccc2c(c1)c(CCc1ccnc(n1)N1CCOc3c1cccc3)c[nH]2
InChI	1/C22H19FN4O/c23-16-6-8-19-18(13-16)15(14-25-19)5-7-17-9-10-24-22(26-17)27-11-12-28-21-4-2-1-3-20(21)27/h1-4,6,8-10,13-14,25H,5,7,11-12H2
InChI_3D	1S/C22H19FN4O/c23-16-6-8-19-18(13-16)15(14-25-19)5-7-17-9-10-24-22(26-17)27-11-12-28-21-4-2-1-3-20(21)27/h1-4,6,8-10,13-14,25H,5,7,11-12H2
AuxInfo	1/0/N:1,2,4,5,21,6,22,3,7,9,19,20,8,10,12,16,17,11,13,14,15,18,28,23,25,24,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;;s8;d10s11;s3d11;d4;d5s14;s6d8;s7;;;s19;s12;s17s21;s9d18;d17s18;s10s13;s14s18s19;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0056,0;8.6572,-4.6198,0;.8679,-.4977,0;.8679,1.5135,0;8.9595,-3.6606,0;2.6124,-3.5038,0;7.3069,-3.1287,0;1.7406,-3.0037,0;6.186,-5.493,0;6.9968,-4.0795,0;6.0779,-4.4917,0;7.6728,-4.8259,0;1.7371,0,0;1.7358,1.0056,0;8.2844,-2.9151,0;3.4756,-2.999,0;2.6037,-1.4989,0;3.4748,.0023,0;3.4735,1.0079,0;5.2105,-3.9941,0;4.3431,-3.4966,0;1.7319,-1.9988,0;3.4756,-1.999,0;7.1717,-5.6994,0;2.6038,-.4989,0;2.6012,1.5123,0;8.5893,-1.9627,0;-.4326,-.2506,0;-.4337,1.2543,0;8.9928,-4.9904,0;.8677,-.9977,0;.8679,2.0135,0;9.448,-3.5538,0;2.6145,-4.0038,0;6.9714,-2.758,0;1.309,-3.2562,0;5.8155,-5.8287,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;4.9617,-4.4278,0;5.4593,-3.5604,0;4.5918,-3.0628,0;4.0943,-3.9303,0;7.3763,-6.1556,0;
Duplicates	CHEMBL5188041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188041.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188041.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188041.sdf