CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104161 (4302)

Formula C₂₃H₄₄N₂O₄

MW 412.61

InChIKey QUNFMKOUBKXILS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.4719

PSA 75.63

MR 124.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.54352

PM7_Total_Energy_ev -4972.68842

PM7_Electronic_Energy_ev -46833.62772

PM7_Dipole_Debye 20.54355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.856

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 461.44

PM7_COSMO_Volue_cubic_ang 576.91

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 7.856

PM7_Energy_Gap_ev 6.673

PM7_Global_Hardness_ev 3.3365

PM7_Global_Softness_ev 0.2997152704930316

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -0.834125

PM7_Electrophilicity_ev 3.0609741120935112

OPENEYE_Name 2-[(2~{R},6~{R})-4,4-dimethyl-6-[(tetradecanoylamino)methyl]morpholin-4-ium-2-yl]acetate

SMILES C(=O)(CCCCCCCCCCCCC)NCC1C[N+](CC(O1)CC(=O)[O-])(C)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](CC(=O)O)C[N+](C1)(C)C

InChI 1/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-17-21-19-25(2,3)18-20(29-21)16-23(27)28/h20-21H,4-19H2,1-3H3,(H-,24,26,27,28)/f/h24H

InChI_3D 1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-17-21-19-25(2,3)18-20(29-21)16-23(27)28/h20-21H,4-19H2,1-3H3,(H-,24,26,27,28)/p+1/t20-,21-/m1/s1

AuxInfo 1/2/N:7,8,9,13,15,17,19,21,23,22,20,18,16,14,10,11,12,3,4,5,6,1,2,24,25,27,26,28,29/E:(2,3)(27,28)/F:m/E:m/CRV:25+1,27-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;s1;s2s5;s6;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s1s12;s3s4s8s9;s2;d1;d2;s5s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;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;/rC:1.7867,3.6504,0;-.9507,3.5856,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.2809,15.8489,0;1.9911,-1.8392,0;.2255,-1.2642,0;2.1324,4.5888,0;-.605,2.6473,0;2.0807,1.9435,0;5.9352,14.9105,0;2.4781,5.5271,0;5.5895,13.9722,0;2.8238,6.4655,0;5.2438,13.0338,0;3.1695,7.4038,0;4.8981,12.0955,0;3.5152,8.3421,0;4.5524,11.1572,0;3.8609,9.2805,0;4.2067,10.2188,0;2.4264,2.8819,0;.8675,-.4975,0;-1.9362,3.7554,0;.8012,3.4807,0;-.3109,4.3542,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;6.7501,15.676,0;5.8118,16.0217,0;6.4538,16.318,0;2.3744,-1.5181,0;2.3121,-2.2225,0;1.6077,-2.1602,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;1.6632,4.7616,0;2.6015,4.4159,0;-.1358,2.8202,0;-1.0742,2.4744,0;1.6115,2.1164,0;2.5499,1.7707,0;5.4661,15.0834,0;6.4044,14.7377,0;2.9473,5.3543,0;2.0089,5.7,0;5.1203,14.145,0;6.0587,13.7993,0;3.293,6.2926,0;2.3546,6.6383,0;4.7746,13.2067,0;5.713,12.861,0;3.6387,7.2309,0;2.7003,7.5767,0;4.4289,12.2684,0;5.3673,11.9227,0;3.9844,8.1693,0;3.0461,8.515,0;4.0832,11.33,0;5.0215,10.9843,0;4.3301,9.1076,0;3.3918,9.4533,0;3.7375,10.3917,0;4.6758,10.046,0;2.9192,2.9668,0;

Duplicates CHEMBL104161;CHEMBL105719;CHEMBL106673;CHEMBL321978

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104161.sdf

Formula	C₂₃H₄₄N₂O₄
MW	412.61
InChIKey	QUNFMKOUBKXILS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.4719
PSA	75.63
MR	124.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.54352
PM7_Total_Energy_ev	-4972.68842
PM7_Electronic_Energy_ev	-46833.62772
PM7_Dipole_Debye	20.54355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.856
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	461.44
PM7_COSMO_Volue_cubic_ang	576.91
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	7.856
PM7_Energy_Gap_ev	6.673
PM7_Global_Hardness_ev	3.3365
PM7_Global_Softness_ev	0.2997152704930316
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-0.834125
PM7_Electrophilicity_ev	3.0609741120935112
OPENEYE_Name	2-[(2~{R},6~{R})-4,4-dimethyl-6-[(tetradecanoylamino)methyl]morpholin-4-ium-2-yl]acetate
SMILES	C(=O)(CCCCCCCCCCCCC)NCC1C[N+](CC(O1)CC(=O)[O-])(C)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](CC(=O)O)C[N+](C1)(C)C
InChI	1/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-17-21-19-25(2,3)18-20(29-21)16-23(27)28/h20-21H,4-19H2,1-3H3,(H-,24,26,27,28)/f/h24H
InChI_3D	1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-17-21-19-25(2,3)18-20(29-21)16-23(27)28/h20-21H,4-19H2,1-3H3,(H-,24,26,27,28)/p+1/t20-,21-/m1/s1
AuxInfo	1/2/N:7,8,9,13,15,17,19,21,23,22,20,18,16,14,10,11,12,3,4,5,6,1,2,24,25,27,26,28,29/E:(2,3)(27,28)/F:m/E:m/CRV:25+1,27-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;s1;s2s5;s6;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s1s12;s3s4s8s9;s2;d1;d2;s5s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;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;/rC:1.7867,3.6504,0;-.9507,3.5856,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.2809,15.8489,0;1.9911,-1.8392,0;.2255,-1.2642,0;2.1324,4.5888,0;-.605,2.6473,0;2.0807,1.9435,0;5.9352,14.9105,0;2.4781,5.5271,0;5.5895,13.9722,0;2.8238,6.4655,0;5.2438,13.0338,0;3.1695,7.4038,0;4.8981,12.0955,0;3.5152,8.3421,0;4.5524,11.1572,0;3.8609,9.2805,0;4.2067,10.2188,0;2.4264,2.8819,0;.8675,-.4975,0;-1.9362,3.7554,0;.8012,3.4807,0;-.3109,4.3542,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;6.7501,15.676,0;5.8118,16.0217,0;6.4538,16.318,0;2.3744,-1.5181,0;2.3121,-2.2225,0;1.6077,-2.1602,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;1.6632,4.7616,0;2.6015,4.4159,0;-.1358,2.8202,0;-1.0742,2.4744,0;1.6115,2.1164,0;2.5499,1.7707,0;5.4661,15.0834,0;6.4044,14.7377,0;2.9473,5.3543,0;2.0089,5.7,0;5.1203,14.145,0;6.0587,13.7993,0;3.293,6.2926,0;2.3546,6.6383,0;4.7746,13.2067,0;5.713,12.861,0;3.6387,7.2309,0;2.7003,7.5767,0;4.4289,12.2684,0;5.3673,11.9227,0;3.9844,8.1693,0;3.0461,8.515,0;4.0832,11.33,0;5.0215,10.9843,0;4.3301,9.1076,0;3.3918,9.4533,0;3.7375,10.3917,0;4.6758,10.046,0;2.9192,2.9668,0;
Duplicates	CHEMBL104161;CHEMBL105719;CHEMBL106673;CHEMBL321978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104161.sdf