CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104237 (4390)

Formula C₂₈H₂₈FN₃O₅

MW 505.55

InChIKey KYGLIKUSLNPYID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 5.1336

PSA 81.2

MR 141.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.96923

PM7_Total_Energy_ev -6316.94646

PM7_Electronic_Energy_ev -57559.31589

PM7_Dipole_Debye 6.23596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 483.56

PM7_COSMO_Volue_cubic_ang 581.18

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.6352174924401024

OPENEYE_Name 1-[1-[5-fluoro-2-methoxy-4-[(1~{R})-1-(4-pyridyl)ethoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one

SMILES c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4cc(c(cc4OC)OC(c5ccncc5)C)F

Canonical_SMILES COc1cc(O[C@@H](c2ccncc2)C)c(cc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)F

InChI 1/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3

InChI_3D 1S/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:26,27,1,2,3,4,5,6,21,22,9,10,23,24,7,8,20,28,13,12,25,11,17,14,15,16,19,18,37,29,31,30,33,32,35,34,36/E:(7,8)(9,10)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;d3;s5d6;d4s12;d8s11;s8;s7d16;;s11;s12;;;s21;s22;s21s22;;;s13s26;s9d10;s14s18s25;s19s23s24;d18;d19;s18s20;s15s27;s16s28;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;0,-1.0056,0;.8679,.5079,0;.8679,-1.5033,0;10.6271,-7.7991,0;11.9623,-6.6911,0;6.6062,-4.3168,0;7.8889,-5.858,0;11.269,-8.5726,0;12.6042,-7.4646,0;6.26,-5.2605,0;1.7358,0,0;10.977,-6.8622,0;1.7371,-1.0056,0;6.9032,-6.0263,0;8.2351,-4.9143,0;7.5955,-4.1389,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;10.629,-4.8769,0;7.1997,-7.7328,0;9.8594,-5.5155,0;12.2608,-8.4093,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5588,-6.9652,0;9.2208,-4.746,0;7.9398,-3.2001,0;-.4337,.2487,0;-.4326,-1.2562,0;.8679,1.0079,0;.8677,-2.0033,0;10.1341,-7.8825,0;12.1351,-6.2219,0;6.2846,-3.9339,0;8.2088,-6.2423,0;11.0941,-9.041,0;13.0968,-7.379,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;10.9483,-5.2617,0;10.3096,-4.4922,0;11.0137,-4.5576,0;7.5835,-7.4124,0;6.8158,-8.0533,0;7.5201,-8.1166,0;9.4747,-5.8348,0;

Duplicates CHEMBL104237

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104237.sdf

Formula	C₂₈H₂₈FN₃O₅
MW	505.55
InChIKey	KYGLIKUSLNPYID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	5.1336
PSA	81.2
MR	141.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.96923
PM7_Total_Energy_ev	-6316.94646
PM7_Electronic_Energy_ev	-57559.31589
PM7_Dipole_Debye	6.23596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	483.56
PM7_COSMO_Volue_cubic_ang	581.18
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.6352174924401024
OPENEYE_Name	1-[1-[5-fluoro-2-methoxy-4-[(1~{R})-1-(4-pyridyl)ethoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4cc(c(cc4OC)OC(c5ccncc5)C)F
Canonical_SMILES	COc1cc(O[C@@H](c2ccncc2)C)c(cc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)F
InChI	1/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3
InChI_3D	1S/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:26,27,1,2,3,4,5,6,21,22,9,10,23,24,7,8,20,28,13,12,25,11,17,14,15,16,19,18,37,29,31,30,33,32,35,34,36/E:(7,8)(9,10)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;d3;s5d6;d4s12;d8s11;s8;s7d16;;s11;s12;;;s21;s22;s21s22;;;s13s26;s9d10;s14s18s25;s19s23s24;d18;d19;s18s20;s15s27;s16s28;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;0,-1.0056,0;.8679,.5079,0;.8679,-1.5033,0;10.6271,-7.7991,0;11.9623,-6.6911,0;6.6062,-4.3168,0;7.8889,-5.858,0;11.269,-8.5726,0;12.6042,-7.4646,0;6.26,-5.2605,0;1.7358,0,0;10.977,-6.8622,0;1.7371,-1.0056,0;6.9032,-6.0263,0;8.2351,-4.9143,0;7.5955,-4.1389,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;10.629,-4.8769,0;7.1997,-7.7328,0;9.8594,-5.5155,0;12.2608,-8.4093,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5588,-6.9652,0;9.2208,-4.746,0;7.9398,-3.2001,0;-.4337,.2487,0;-.4326,-1.2562,0;.8679,1.0079,0;.8677,-2.0033,0;10.1341,-7.8825,0;12.1351,-6.2219,0;6.2846,-3.9339,0;8.2088,-6.2423,0;11.0941,-9.041,0;13.0968,-7.379,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;10.9483,-5.2617,0;10.3096,-4.4922,0;11.0137,-4.5576,0;7.5835,-7.4124,0;6.8158,-8.0533,0;7.5201,-8.1166,0;9.4747,-5.8348,0;
Duplicates	CHEMBL104237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104237.sdf