CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112432_m2 (13632)

Formula C₂₉H₅₂N₃O₅

MW 522.75

InChIKey KZSLLSPMGZJCDS-LSHXDCPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 27

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.42

logP 6.836

PSA 89.77

MR 150.789

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.41713

PM7_Total_Energy_ev -6294.60185

PM7_Electronic_Energy_ev -70045.91331

PM7_Dipole_Debye 15.44744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.826

PM7_LUMO_Energy_ev -5.14

PM7_COSMO_Area_square_ang 524.13

PM7_COSMO_Volue_cubic_ang 748.58

PM7_Electron_Affinity_ev 5.14

PM7_Ionization_Energy_ev 11.826

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -8.483

PM7_Electronigativity_ev 8.483

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 10.762980705952737

OPENEYE_Name 2-[2-(pentadecoxycarbonylamino)ethoxy]ethyl ~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

SMILES c1cc[n+](c(c1)CNC(=O)OCCOCCNC(=O)OCCCCCCCCCCCCCCC)CC

Canonical_SMILES CCCCCCCCCCCCCCCOC(=O)NCCOCCOC(=O)NCc1cccc[n+]1CC

InChI 1/C29H51N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-36-28(33)30-20-23-35-24-25-37-29(34)31-26-27-19-16-17-21-32(27)4-2/h16-17,19,21H,3-15,18,20,22-26H2,1-2H3,(H-,30,31,33,34)/p+1/fC29H52N3O5/h30-31H/q+1

InChI_3D 1S/C29H51N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-36-28(33)30-20-23-35-24-25-37-29(34)31-26-27-19-16-17-21-32(27)4-2/h16-17,19,21H,3-15,18,20,22-26H2,1-2H3,(H-,30,31,33,34)/p+1

AuxInfo 1/6/N:8,9,11,24,12,13,14,15,16,17,18,19,20,21,22,1,2,23,3,25,4,26,27,29,28,10,5,7,6,32,31,30,34,33,37,36,35/F:m/CRV:32+1,34-1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9;;s23;s25;;s28;d4s5s24;s6s10;s7s25;d6;d7;s6s28;s7s26;s27s29;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;9.5189,-1.5228,0;10.3392,-17.0253,0;-1,3.0104,0;1.735,2.0001,0;10.3421,-16.0253,0;10.3451,-15.0253,0;10.348,-14.0253,0;10.351,-13.0253,0;10.3539,-12.0254,0;10.3569,-11.0254,0;10.3598,-10.0254,0;10.3628,-9.0254,0;10.3657,-8.0254,0;10.3687,-7.0254,0;10.3716,-6.0254,0;10.3746,-5.0254,0;10.3775,-4.0254,0;0,3.0104,0;8.6573,-.0203,0;10.3805,-3.0254,0;7.7927,.4823,0;5.1991,1.9899,0;6.0636,1.4874,0;0,2.0104,0;2.6025,2.4976,0;9.5218,-.5228,0;3.4641,.995,0;8.6514,-2.0203,0;4.3345,2.4925,0;10.3834,-2.0254,0;6.9282,.9848,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;10.8392,-17.0268,0;9.8392,-17.0239,0;10.3377,-17.5253,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;9.8421,-16.0239,0;10.8421,-16.0268,0;9.8451,-15.0239,0;10.8451,-15.0268,0;9.848,-14.0239,0;10.848,-14.0268,0;9.851,-13.0239,0;10.851,-13.0268,0;9.8539,-12.0239,0;10.8539,-12.0268,0;9.8569,-11.0239,0;10.8569,-11.0268,0;9.8598,-10.0239,0;10.8598,-10.0268,0;9.8628,-9.0239,0;10.8628,-9.0268,0;9.8657,-8.0239,0;10.8657,-8.0268,0;9.8687,-7.0239,0;10.8687,-7.0268,0;9.8716,-6.0239,0;10.8716,-6.0268,0;9.8746,-5.0239,0;10.8746,-5.0269,0;9.8775,-4.0239,0;10.8775,-4.0269,0;.5,3.0104,0;0,3.5104,0;8.9085,.412,0;8.406,-.4526,0;9.8805,-3.0239,0;10.8805,-3.0269,0;7.5414,.05,0;8.044,.9145,0;4.9478,1.5576,0;5.4504,2.4222,0;6.3149,1.9196,0;5.8124,1.0551,0;2.604,2.9976,0;9.9556,-.2741,0;

Duplicates CHEMBL112432_m2;CHEMBL1180054

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112432_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112432_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112432_m2.sdf

Formula	C₂₉H₅₂N₃O₅
MW	522.75
InChIKey	KZSLLSPMGZJCDS-LSHXDCPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	27
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.42
logP	6.836
PSA	89.77
MR	150.789
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.41713
PM7_Total_Energy_ev	-6294.60185
PM7_Electronic_Energy_ev	-70045.91331
PM7_Dipole_Debye	15.44744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.826
PM7_LUMO_Energy_ev	-5.14
PM7_COSMO_Area_square_ang	524.13
PM7_COSMO_Volue_cubic_ang	748.58
PM7_Electron_Affinity_ev	5.14
PM7_Ionization_Energy_ev	11.826
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-8.483
PM7_Electronigativity_ev	8.483
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	10.762980705952737
OPENEYE_Name	2-[2-(pentadecoxycarbonylamino)ethoxy]ethyl ~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
SMILES	c1cc[n+](c(c1)CNC(=O)OCCOCCNC(=O)OCCCCCCCCCCCCCCC)CC
Canonical_SMILES	CCCCCCCCCCCCCCCOC(=O)NCCOCCOC(=O)NCc1cccc[n+]1CC
InChI	1/C29H51N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-36-28(33)30-20-23-35-24-25-37-29(34)31-26-27-19-16-17-21-32(27)4-2/h16-17,19,21H,3-15,18,20,22-26H2,1-2H3,(H-,30,31,33,34)/p+1/fC29H52N3O5/h30-31H/q+1
InChI_3D	1S/C29H51N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-36-28(33)30-20-23-35-24-25-37-29(34)31-26-27-19-16-17-21-32(27)4-2/h16-17,19,21H,3-15,18,20,22-26H2,1-2H3,(H-,30,31,33,34)/p+1
AuxInfo	1/6/N:8,9,11,24,12,13,14,15,16,17,18,19,20,21,22,1,2,23,3,25,4,26,27,29,28,10,5,7,6,32,31,30,34,33,37,36,35/F:m/CRV:32+1,34-1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9;;s23;s25;;s28;d4s5s24;s6s10;s7s25;d6;d7;s6s28;s7s26;s27s29;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;9.5189,-1.5228,0;10.3392,-17.0253,0;-1,3.0104,0;1.735,2.0001,0;10.3421,-16.0253,0;10.3451,-15.0253,0;10.348,-14.0253,0;10.351,-13.0253,0;10.3539,-12.0254,0;10.3569,-11.0254,0;10.3598,-10.0254,0;10.3628,-9.0254,0;10.3657,-8.0254,0;10.3687,-7.0254,0;10.3716,-6.0254,0;10.3746,-5.0254,0;10.3775,-4.0254,0;0,3.0104,0;8.6573,-.0203,0;10.3805,-3.0254,0;7.7927,.4823,0;5.1991,1.9899,0;6.0636,1.4874,0;0,2.0104,0;2.6025,2.4976,0;9.5218,-.5228,0;3.4641,.995,0;8.6514,-2.0203,0;4.3345,2.4925,0;10.3834,-2.0254,0;6.9282,.9848,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;10.8392,-17.0268,0;9.8392,-17.0239,0;10.3377,-17.5253,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;9.8421,-16.0239,0;10.8421,-16.0268,0;9.8451,-15.0239,0;10.8451,-15.0268,0;9.848,-14.0239,0;10.848,-14.0268,0;9.851,-13.0239,0;10.851,-13.0268,0;9.8539,-12.0239,0;10.8539,-12.0268,0;9.8569,-11.0239,0;10.8569,-11.0268,0;9.8598,-10.0239,0;10.8598,-10.0268,0;9.8628,-9.0239,0;10.8628,-9.0268,0;9.8657,-8.0239,0;10.8657,-8.0268,0;9.8687,-7.0239,0;10.8687,-7.0268,0;9.8716,-6.0239,0;10.8716,-6.0268,0;9.8746,-5.0239,0;10.8746,-5.0269,0;9.8775,-4.0239,0;10.8775,-4.0269,0;.5,3.0104,0;0,3.5104,0;8.9085,.412,0;8.406,-.4526,0;9.8805,-3.0239,0;10.8805,-3.0269,0;7.5414,.05,0;8.044,.9145,0;4.9478,1.5576,0;5.4504,2.4222,0;6.3149,1.9196,0;5.8124,1.0551,0;2.604,2.9976,0;9.9556,-.2741,0;
Duplicates	CHEMBL112432_m2;CHEMBL1180054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112432_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112432_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112432_m2.sdf