CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105960_s0_p7 (6233)

Formula C₂₈H₃₆N₃O₅

MW 494.61

InChIKey KQIHKLDDJJWHFE-NGQUHWSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.7694

PSA 84.92

MR 149.142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.96955

PM7_Total_Energy_ev -5953.73645

PM7_Electronic_Energy_ev -57920.20564

PM7_Dipole_Debye 34.4196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.313

PM7_LUMO_Energy_ev -3.749

PM7_COSMO_Area_square_ang 484.19

PM7_COSMO_Volue_cubic_ang 607.03

PM7_Electron_Affinity_ev 3.749

PM7_Ionization_Energy_ev 10.313

PM7_Energy_Gap_ev 6.564

PM7_Global_Hardness_ev 3.282

PM7_Global_Softness_ev 0.30469226081657524

PM7_Chemical_Potential_ev -7.031

PM7_Electronigativity_ev 7.031

PM7_Back_Donation_Energy_ev -0.8205

PM7_Electrophilicity_ev 7.531225015234613

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

SMILES c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4ccc(cc4OC)OC(C5CC[NH2+]CC5)C

Canonical_SMILES COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@@H](C1CC[NH2+]CC1)C

InChI 1/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3/p+1/fC28H36N3O5/h29H/q+1

InChI_3D 1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:26,27,1,2,4,5,6,3,16,17,18,19,20,21,22,23,7,15,28,24,9,25,11,8,10,12,14,13,29,31,30,33,32,35,34,36/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;s8;s9;;;;;s16;s17;s18;s19;s16s17;s18s19;;;s24s26;s20s21;s10s13s25;s14s22s23;d13;d14;s13s15;s12s27;s11s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;/rC:;0,-1.0056,0;6.602,-4.3153,0;.8679,.5079,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;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;2.6012,.5067,0;10.7928,-1.3756,0;9.1639,-1.9729,0;2.2579,-4.1929,0;3.5882,-3.079,0;10.4468,-.4319,0;8.8178,-1.0292,0;2.9033,-4.9636,0;4.2335,-3.8497,0;10.1496,-2.1413,0;2.6037,-3.2545,0;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;9.4575,-.2538,0;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;6.2805,-3.9324,0;.8679,1.0079,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;2.2783,.8885,0;2.922,.8902,0;11.1144,-1.7585,0;11.2255,-1.125,0;8.6718,-2.0614,0;9.166,-2.4729,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;10.9391,-.3448,0;10.4475,.0681,0;8.494,-.6482,0;8.3859,-1.281,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;10.583,-2.3907,0;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;9.6283,.2161,0;9.0234,-.0057,0;

Duplicates CHEMBL105960_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105960_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105960_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105960_s0_p7.sdf

Formula	C₂₈H₃₆N₃O₅
MW	494.61
InChIKey	KQIHKLDDJJWHFE-NGQUHWSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.7694
PSA	84.92
MR	149.142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.96955
PM7_Total_Energy_ev	-5953.73645
PM7_Electronic_Energy_ev	-57920.20564
PM7_Dipole_Debye	34.4196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.313
PM7_LUMO_Energy_ev	-3.749
PM7_COSMO_Area_square_ang	484.19
PM7_COSMO_Volue_cubic_ang	607.03
PM7_Electron_Affinity_ev	3.749
PM7_Ionization_Energy_ev	10.313
PM7_Energy_Gap_ev	6.564
PM7_Global_Hardness_ev	3.282
PM7_Global_Softness_ev	0.30469226081657524
PM7_Chemical_Potential_ev	-7.031
PM7_Electronigativity_ev	7.031
PM7_Back_Donation_Energy_ev	-0.8205
PM7_Electrophilicity_ev	7.531225015234613
OPENEYE_Name	1-[1-[2-methoxy-4-[(1~{R})-1-piperidin-1-ium-4-ylethoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4ccc(cc4OC)OC(C5CC[NH2+]CC5)C
Canonical_SMILES	COc1cc(ccc1C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2)O[C@@H](C1CC[NH2+]CC1)C
InChI	1/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3/p+1/fC28H36N3O5/h29H/q+1
InChI_3D	1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:26,27,1,2,4,5,6,3,16,17,18,19,20,21,22,23,7,15,28,24,9,25,11,8,10,12,14,13,29,31,30,33,32,35,34,36/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;s8;s9;;;;;s16;s17;s18;s19;s16s17;s18s19;;;s24s26;s20s21;s10s13s25;s14s22s23;d13;d14;s13s15;s12s27;s11s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;/rC:;0,-1.0056,0;6.602,-4.3153,0;.8679,.5079,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;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;2.6012,.5067,0;10.7928,-1.3756,0;9.1639,-1.9729,0;2.2579,-4.1929,0;3.5882,-3.079,0;10.4468,-.4319,0;8.8178,-1.0292,0;2.9033,-4.9636,0;4.2335,-3.8497,0;10.1496,-2.1413,0;2.6037,-3.2545,0;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;9.4575,-.2538,0;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;6.2805,-3.9324,0;.8679,1.0079,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;2.2783,.8885,0;2.922,.8902,0;11.1144,-1.7585,0;11.2255,-1.125,0;8.6718,-2.0614,0;9.166,-2.4729,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;10.9391,-.3448,0;10.4475,.0681,0;8.494,-.6482,0;8.3859,-1.281,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;10.583,-2.3907,0;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;9.6283,.2161,0;9.0234,-.0057,0;
Duplicates	CHEMBL105960_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105960_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105960_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105960_s0_p7.sdf