CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112440_m2 (13643)

Formula C₂₁H₃₃N₂O₆

MW 409.5

InChIKey FINHWGPHXRASRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.4751

PSA 86.02

MR 109.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.61324

PM7_Total_Energy_ev -5164.0779

PM7_Electronic_Energy_ev -47602.25472

PM7_Dipole_Debye 3.47554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.597

PM7_LUMO_Energy_ev -4.569

PM7_COSMO_Area_square_ang 405.38

PM7_COSMO_Volue_cubic_ang 536.04

PM7_Electron_Affinity_ev 4.569

PM7_Ionization_Energy_ev 12.597

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -8.583

PM7_Electronigativity_ev 8.583

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 9.176368834080717

OPENEYE_Name 3-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]propyl 2,2-dimethylpropanoate

SMILES c1cc[n+](c(c1)CN(C(=O)C)C(=O)OCCOCCCOC(=O)C(C)(C)C)CC

Canonical_SMILES CC[n+]1ccccc1CN(C(=O)OCCOCCCOC(=O)C(C)(C)C)C(=O)C

InChI 1/C21H33N2O6/c1-6-22-11-8-7-10-18(22)16-23(17(2)24)20(26)29-15-14-27-12-9-13-28-19(25)21(3,4)5/h7-8,10-11H,6,9,12-16H2,1-5H3/q+1

InChI_3D 1S/C21H33N2O6/c1-6-22-11-8-7-10-18(22)16-23(17(2)24)20(26)29-15-14-27-12-9-13-28-19(25)21(3,4)5/h7-8,10-11H,6,9,12-16H2,1-5H3/q+1

AuxInfo 1/0/N:10,9,11,12,13,16,1,2,15,3,4,18,17,20,19,14,6,5,7,8,21,22,23,24,25,26,29,27,28/E:(3,4,5)/CRV:22+1/rA:62nCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;;;;;s5;;s10;s15;s15;;s19;s7s11s12s13;d4s5s16;s6s8s14;d6;d7;d8;s7s17;s8s19;s18s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;4.3611,11.4924,0;2.6054,3.4976,0;4.3345,2.4925,0;-1,3.0104,0;5.364,12.4895,0;3.364,12.4954,0;4.367,13.4924,0;1.735,2.0001,0;3.4877,8.995,0;0,3.0104,0;3.4906,9.995,0;3.4847,7.995,0;3.4759,4.995,0;3.4788,5.995,0;4.364,12.4924,0;0,2.0104,0;2.6025,2.4976,0;3.4641,.995,0;5.2256,10.9899,0;1.7409,4.0001,0;3.4936,10.995,0;3.4729,3.995,0;3.4818,6.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5833,2.0587,0;4.7683,2.7412,0;4.0858,2.9262,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;5.3626,11.9895,0;5.3655,12.9895,0;5.864,12.488,0;3.3655,12.9954,0;3.3626,11.9954,0;2.864,12.4969,0;4.867,13.491,0;3.867,13.4939,0;4.3685,13.9924,0;1.9837,1.5664,0;1.4863,2.4339,0;2.9877,8.9965,0;3.9877,8.9935,0;.5,3.0104,0;0,3.5104,0;3.9906,9.9935,0;2.9906,9.9965,0;2.9847,7.9965,0;3.9847,7.9935,0;2.9759,4.9965,0;3.9759,4.9935,0;3.9788,5.9935,0;2.9788,5.9965,0;

Duplicates CHEMBL112440_m2;CHEMBL1180055

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112440_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112440_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112440_m2.sdf

Formula	C₂₁H₃₃N₂O₆
MW	409.5
InChIKey	FINHWGPHXRASRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.4751
PSA	86.02
MR	109.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.61324
PM7_Total_Energy_ev	-5164.0779
PM7_Electronic_Energy_ev	-47602.25472
PM7_Dipole_Debye	3.47554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.597
PM7_LUMO_Energy_ev	-4.569
PM7_COSMO_Area_square_ang	405.38
PM7_COSMO_Volue_cubic_ang	536.04
PM7_Electron_Affinity_ev	4.569
PM7_Ionization_Energy_ev	12.597
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-8.583
PM7_Electronigativity_ev	8.583
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	9.176368834080717
OPENEYE_Name	3-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]propyl 2,2-dimethylpropanoate
SMILES	c1cc[n+](c(c1)CN(C(=O)C)C(=O)OCCOCCCOC(=O)C(C)(C)C)CC
Canonical_SMILES	CC[n+]1ccccc1CN(C(=O)OCCOCCCOC(=O)C(C)(C)C)C(=O)C
InChI	1/C21H33N2O6/c1-6-22-11-8-7-10-18(22)16-23(17(2)24)20(26)29-15-14-27-12-9-13-28-19(25)21(3,4)5/h7-8,10-11H,6,9,12-16H2,1-5H3/q+1
InChI_3D	1S/C21H33N2O6/c1-6-22-11-8-7-10-18(22)16-23(17(2)24)20(26)29-15-14-27-12-9-13-28-19(25)21(3,4)5/h7-8,10-11H,6,9,12-16H2,1-5H3/q+1
AuxInfo	1/0/N:10,9,11,12,13,16,1,2,15,3,4,18,17,20,19,14,6,5,7,8,21,22,23,24,25,26,29,27,28/E:(3,4,5)/CRV:22+1/rA:62nCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;;;;;s5;;s10;s15;s15;;s19;s7s11s12s13;d4s5s16;s6s8s14;d6;d7;d8;s7s17;s8s19;s18s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;4.3611,11.4924,0;2.6054,3.4976,0;4.3345,2.4925,0;-1,3.0104,0;5.364,12.4895,0;3.364,12.4954,0;4.367,13.4924,0;1.735,2.0001,0;3.4877,8.995,0;0,3.0104,0;3.4906,9.995,0;3.4847,7.995,0;3.4759,4.995,0;3.4788,5.995,0;4.364,12.4924,0;0,2.0104,0;2.6025,2.4976,0;3.4641,.995,0;5.2256,10.9899,0;1.7409,4.0001,0;3.4936,10.995,0;3.4729,3.995,0;3.4818,6.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5833,2.0587,0;4.7683,2.7412,0;4.0858,2.9262,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;5.3626,11.9895,0;5.3655,12.9895,0;5.864,12.488,0;3.3655,12.9954,0;3.3626,11.9954,0;2.864,12.4969,0;4.867,13.491,0;3.867,13.4939,0;4.3685,13.9924,0;1.9837,1.5664,0;1.4863,2.4339,0;2.9877,8.9965,0;3.9877,8.9935,0;.5,3.0104,0;0,3.5104,0;3.9906,9.9935,0;2.9906,9.9965,0;2.9847,7.9965,0;3.9847,7.9935,0;2.9759,4.9965,0;3.9759,4.9935,0;3.9788,5.9935,0;2.9788,5.9965,0;
Duplicates	CHEMBL112440_m2;CHEMBL1180055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112440_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112440_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112440_m2.sdf