CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105406_s0 (5612)

Formula C₂₈H₂₉N₃O₅

MW 487.55

InChIKey GYIPLZXDPSSLOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

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 0

XLogP3 0

XLogP 3.65

logP 4.9945

PSA 81.2

MR 141.823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.62962

PM7_Total_Energy_ev -5865.05998

PM7_Electronic_Energy_ev -55445.69175

PM7_Dipole_Debye 5.04853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 469.24

PM7_COSMO_Volue_cubic_ang 582.62

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.565348756660746

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

SMILES c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4ccc(cc4OC)OC(c5cccnc5)C

Canonical_SMILES COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@@H](c1cccnc1)C

InChI 1/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3

InChI_3D 1S/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:26,27,1,2,3,5,6,7,8,4,21,22,10,23,24,9,11,20,28,14,13,25,16,12,15,17,19,18,29,31,30,33,32,35,34,36/E:(11,12)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;;s3;;s4;d5;s6d11;d7s13;s8d9;s9d12;;s12;s13;;;s21;s22;s21s22;;;s14s26;d10s11;s15s18s25;s19s23s24;d18;d19;s18s20;s17s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;0,-1.0056,0;9.8401,-.4342,0;6.602,-4.3153,0;.8679,.5079,0;9.5054,-1.3765,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;10.8292,-.2549,0;11.1387,-1.962,0;6.26,-5.2605,0;1.7358,0,0;10.1496,-2.1413,0;1.7371,-1.0056,0;8.2335,-4.9056,0;6.9031,-6.0331,0;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;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;11.4835,-1.0179,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5628,-6.9734,0;9.2177,-4.7286,0;-.4337,.2487,0;-.4326,-1.2562,0;9.5163,-.0532,0;6.2805,-3.9324,0;.8679,1.0079,0;9.0134,-1.4657,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;10.9966,.2163,0;11.4608,-2.3445,0;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;10.6669,-3.6563,0;10.328,-4.5971,0;10.9679,-4.2961,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;9.0862,-3.6184,0;

Duplicates CHEMBL105406_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105406_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105406_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105406_s0.sdf

Formula	C₂₈H₂₉N₃O₅
MW	487.55
InChIKey	GYIPLZXDPSSLOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
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	0
XLogP3	0
XLogP	3.65
logP	4.9945
PSA	81.2
MR	141.823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.62962
PM7_Total_Energy_ev	-5865.05998
PM7_Electronic_Energy_ev	-55445.69175
PM7_Dipole_Debye	5.04853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	469.24
PM7_COSMO_Volue_cubic_ang	582.62
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.565348756660746
OPENEYE_Name	1-[1-[2-methoxy-4-[(1~{R})-1-(3-pyridyl)ethoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4ccc(cc4OC)OC(c5cccnc5)C
Canonical_SMILES	COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@@H](c1cccnc1)C
InChI	1/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3
InChI_3D	1S/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:26,27,1,2,3,5,6,7,8,4,21,22,10,23,24,9,11,20,28,14,13,25,16,12,15,17,19,18,29,31,30,33,32,35,34,36/E:(11,12)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;;s3;;s4;d5;s6d11;d7s13;s8d9;s9d12;;s12;s13;;;s21;s22;s21s22;;;s14s26;d10s11;s15s18s25;s19s23s24;d18;d19;s18s20;s17s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;0,-1.0056,0;9.8401,-.4342,0;6.602,-4.3153,0;.8679,.5079,0;9.5054,-1.3765,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;10.8292,-.2549,0;11.1387,-1.962,0;6.26,-5.2605,0;1.7358,0,0;10.1496,-2.1413,0;1.7371,-1.0056,0;8.2335,-4.9056,0;6.9031,-6.0331,0;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;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;11.4835,-1.0179,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5628,-6.9734,0;9.2177,-4.7286,0;-.4337,.2487,0;-.4326,-1.2562,0;9.5163,-.0532,0;6.2805,-3.9324,0;.8679,1.0079,0;9.0134,-1.4657,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;10.9966,.2163,0;11.4608,-2.3445,0;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;10.6669,-3.6563,0;10.328,-4.5971,0;10.9679,-4.2961,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;9.0862,-3.6184,0;
Duplicates	CHEMBL105406_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105406_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105406_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105406_s0.sdf