CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105733_s0 (5946)

Formula C₃₁H₃₂N₂O₅

MW 512.6

InChIKey FQBFFCJPJFASIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 5.9159

PSA 68.31

MR 151.688

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.0553

PM7_Total_Energy_ev -6088.23239

PM7_Electronic_Energy_ev -59051.97337

PM7_Dipole_Debye 7.0019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 497.3

PM7_COSMO_Volue_cubic_ang 614.65

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.5189024390243904

OPENEYE_Name 1-[1-[2-methoxy-4-[(1~{S})-tetralin-1-yl]oxy-benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one

SMILES c1ccc2c(c1)CCCC2Oc3ccc(c(c3)OC)C(=O)N4CCC(CC4)N5c6ccccc6COC5=O

Canonical_SMILES COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@H]1CCCc2c1cccc2

InChI 1/C31H32N2O5/c1-36-29-19-24(38-28-12-6-9-21-7-2-4-10-25(21)28)13-14-26(29)30(34)32-17-15-23(16-18-32)33-27-11-5-3-8-22(27)20-37-31(33)35/h2-5,7-8,10-11,13-14,19,23,28H,6,9,12,15-18,20H2,1H3

InChI_3D 1S/C31H32N2O5/c1-36-29-19-24(38-28-12-6-9-21-7-2-4-10-25(21)28)13-14-26(29)30(34)32-17-15-23(16-18-32)33-27-11-5-3-8-22(27)20-37-31(33)35/h2-5,7-8,10-11,13-14,19,23,28H,6,9,12,15-18,20H2,1H3/t28-/m0/s1

AuxInfo 1/0/N:31,1,3,2,4,23,6,8,21,7,9,24,10,5,25,26,27,28,11,22,13,15,30,17,14,12,16,29,18,20,19,33,32,35,34,38,36,37/E:(15,16)(17,18)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;d5;;s5;d6;d7s13;d8;d9s15;s10d11;s11d12;;s12;s13;s15;s21;s23;;;s25;s26;s14s24;s25s26;;s16s19s30;s20s27s28;d19;d20;s19s22;s17s29;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;/rC:11.7877,-3.1796,0;10.796,-3.0121,0;;0,-1.0056,0;6.602,-4.3153,0;12.134,-4.1183,0;10.1508,-3.7833,0;.8679,.5079,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;11.4983,-4.8924,0;10.5069,-4.7236,0;1.7358,0,0;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;11.8459,-5.8301,0;2.6012,.5067,0;11.2067,-6.6055,0;10.2152,-6.4367,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;9.8631,-5.4925,0;2.6037,-3.2545,0;7.2071,-7.7383,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;9.2177,-4.7286,0;6.5628,-6.9734,0;12.1069,-2.7947,0;10.623,-2.543,0;-.4337,.2487,0;-.4326,-1.2562,0;6.2805,-3.9324,0;12.627,-4.2014,0;9.6577,-3.7,0;.8679,1.0079,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;12.1702,-6.2106,0;12.2772,-5.5772,0;2.2783,.8885,0;2.922,.8902,0;11.0389,-7.0765,0;11.6416,-6.8521,0;9.7235,-6.5271,0;10.2185,-6.9367,0;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;9.4315,-5.745,0;2.1114,-3.1667,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;

Duplicates CHEMBL105733_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105733_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105733_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105733_s0.sdf

Formula	C₃₁H₃₂N₂O₅
MW	512.6
InChIKey	FQBFFCJPJFASIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	5.9159
PSA	68.31
MR	151.688
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.0553
PM7_Total_Energy_ev	-6088.23239
PM7_Electronic_Energy_ev	-59051.97337
PM7_Dipole_Debye	7.0019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	497.3
PM7_COSMO_Volue_cubic_ang	614.65
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.5189024390243904
OPENEYE_Name	1-[1-[2-methoxy-4-[(1~{S})-tetralin-1-yl]oxy-benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc2c(c1)CCCC2Oc3ccc(c(c3)OC)C(=O)N4CCC(CC4)N5c6ccccc6COC5=O
Canonical_SMILES	COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@H]1CCCc2c1cccc2
InChI	1/C31H32N2O5/c1-36-29-19-24(38-28-12-6-9-21-7-2-4-10-25(21)28)13-14-26(29)30(34)32-17-15-23(16-18-32)33-27-11-5-3-8-22(27)20-37-31(33)35/h2-5,7-8,10-11,13-14,19,23,28H,6,9,12,15-18,20H2,1H3
InChI_3D	1S/C31H32N2O5/c1-36-29-19-24(38-28-12-6-9-21-7-2-4-10-25(21)28)13-14-26(29)30(34)32-17-15-23(16-18-32)33-27-11-5-3-8-22(27)20-37-31(33)35/h2-5,7-8,10-11,13-14,19,23,28H,6,9,12,15-18,20H2,1H3/t28-/m0/s1
AuxInfo	1/0/N:31,1,3,2,4,23,6,8,21,7,9,24,10,5,25,26,27,28,11,22,13,15,30,17,14,12,16,29,18,20,19,33,32,35,34,38,36,37/E:(15,16)(17,18)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;d5;;s5;d6;d7s13;d8;d9s15;s10d11;s11d12;;s12;s13;s15;s21;s23;;;s25;s26;s14s24;s25s26;;s16s19s30;s20s27s28;d19;d20;s19s22;s17s29;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;/rC:11.7877,-3.1796,0;10.796,-3.0121,0;;0,-1.0056,0;6.602,-4.3153,0;12.134,-4.1183,0;10.1508,-3.7833,0;.8679,.5079,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;11.4983,-4.8924,0;10.5069,-4.7236,0;1.7358,0,0;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;11.8459,-5.8301,0;2.6012,.5067,0;11.2067,-6.6055,0;10.2152,-6.4367,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;9.8631,-5.4925,0;2.6037,-3.2545,0;7.2071,-7.7383,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;9.2177,-4.7286,0;6.5628,-6.9734,0;12.1069,-2.7947,0;10.623,-2.543,0;-.4337,.2487,0;-.4326,-1.2562,0;6.2805,-3.9324,0;12.627,-4.2014,0;9.6577,-3.7,0;.8679,1.0079,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;12.1702,-6.2106,0;12.2772,-5.5772,0;2.2783,.8885,0;2.922,.8902,0;11.0389,-7.0765,0;11.6416,-6.8521,0;9.7235,-6.5271,0;10.2185,-6.9367,0;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;9.4315,-5.745,0;2.1114,-3.1667,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;
Duplicates	CHEMBL105733_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105733_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105733_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105733_s0.sdf