CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192903 (2535350)

Formula C₂₂H₁₉FN₂O₃

MW 378.4

InChIKey OENYYMXIIDSLLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.869

PSA 51.66

MR 106.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.80963

PM7_Total_Energy_ev -4681.31701

PM7_Electronic_Energy_ev -36129.33057

PM7_Dipole_Debye 5.82424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 375.1

PM7_COSMO_Volue_cubic_ang 444.26

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.2425657071339176

OPENEYE_Name 8-(6-fluoro-3-pyridyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4ccc(nc4)F

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1ccc(nc1)F

InChI 1/C22H19FN2O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3

InChI_3D 1S/C22H19FN2O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3

AuxInfo 1/0/N:21,1,5,6,2,3,4,7,19,20,9,8,10,22,14,11,12,16,13,15,17,18,28,23,24,25,27,26/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;;s2d8;s3d10s11;s4;s5d9;s8d13;d6s9;s7;s13;;s19;;s14;s10d17;s18s19s22;d18;s15s20;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:-1.0683,4.1939,0;3.9596,.4979,0;5.6895,-.5161,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;6.5556,-1.016,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8178,-2.0164,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.5528,-2.0212,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6839,-2.5265,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;7.419,-2.5211,0;-.8847,4.659,0;4.3936,.7462,0;5.6909,-.0161,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;6.9889,-.7666,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.3834,-2.264,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;

Duplicates CHEMBL5192903

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192903.sdf

Formula	C₂₂H₁₉FN₂O₃
MW	378.4
InChIKey	OENYYMXIIDSLLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.869
PSA	51.66
MR	106.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.80963
PM7_Total_Energy_ev	-4681.31701
PM7_Electronic_Energy_ev	-36129.33057
PM7_Dipole_Debye	5.82424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	375.1
PM7_COSMO_Volue_cubic_ang	444.26
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.2425657071339176
OPENEYE_Name	8-(6-fluoro-3-pyridyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4ccc(nc4)F
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1ccc(nc1)F
InChI	1/C22H19FN2O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3
InChI_3D	1S/C22H19FN2O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3
AuxInfo	1/0/N:21,1,5,6,2,3,4,7,19,20,9,8,10,22,14,11,12,16,13,15,17,18,28,23,24,25,27,26/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;;s2d8;s3d10s11;s4;s5d9;s8d13;d6s9;s7;s13;;s19;;s14;s10d17;s18s19s22;d18;s15s20;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:-1.0683,4.1939,0;3.9596,.4979,0;5.6895,-.5161,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;6.5556,-1.016,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8178,-2.0164,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.5528,-2.0212,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6839,-2.5265,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;7.419,-2.5211,0;-.8847,4.659,0;4.3936,.7462,0;5.6909,-.0161,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;6.9889,-.7666,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.3834,-2.264,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;
Duplicates	CHEMBL5192903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192903.sdf