CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105015 (5219)

Formula C₂₅H₄₈N₂O₄

MW 440.67

InChIKey UTNAVGQVJRZGPJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 5.7

logP 5.2521

PSA 75.63

MR 133.902

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.58601

PM7_Total_Energy_ev -5272.97259

PM7_Electronic_Energy_ev -45510.43767

PM7_Dipole_Debye 16.34903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.809

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 546.13

PM7_COSMO_Volue_cubic_ang 611.41

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 7.809

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 2.8384807523097226

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

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

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

InChI 1/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/f/h26H

InChI_3D 1S/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,23-/m0/s1

AuxInfo 1/2/N:7,8,9,13,15,17,19,21,23,25,24,22,20,18,16,14,10,11,12,3,4,5,6,1,2,26,27,29,28,30,31/E:(2,3)(29,30)/F:m/E:m/CRV:27+1,29-1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;s1;s2s5;s6;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s24;s25;s25;s26;/rC:2.0459,4.3542,0;-.9507,3.5856,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.2317,18.4293,0;1.9911,-1.8392,0;.2255,-1.2642,0;2.3917,5.2925,0;-.605,2.6473,0;2.34,2.6473,0;6.8859,17.491,0;2.7374,6.2309,0;6.5402,16.5526,0;3.0831,7.1692,0;6.1945,15.6143,0;3.4288,8.1076,0;5.8488,14.6759,0;3.7745,9.0459,0;5.5031,13.7376,0;4.1202,9.9842,0;5.1574,12.7993,0;4.4659,10.9226,0;4.8117,11.8609,0;2.6857,3.5856,0;.8675,-.4975,0;-1.9362,3.7554,0;1.0605,4.1844,0;-.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;6.7625,18.6022,0;7.7008,18.2564,0;7.4045,18.8985,0;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;1.9225,5.4654,0;2.8608,5.1197,0;-.1358,2.8202,0;-1.0742,2.4744,0;1.8708,2.8202,0;2.8092,2.4744,0;7.3551,17.3181,0;6.4168,17.6638,0;2.2682,6.4037,0;3.2065,6.058,0;7.0094,16.3798,0;6.0711,16.7255,0;2.6139,7.3421,0;3.5523,6.9964,0;6.6637,15.4414,0;5.7253,15.7871,0;2.9596,8.2804,0;3.898,7.9347,0;6.318,14.5031,0;5.3796,14.8488,0;3.3053,9.2188,0;4.2437,8.873,0;5.9723,13.5647,0;5.0339,13.9105,0;3.6511,10.1571,0;4.5894,9.8114,0;5.6265,12.6264,0;4.6882,12.9721,0;3.9968,11.0954,0;4.9351,10.7497,0;5.2808,11.6881,0;4.3425,12.0338,0;3.1785,3.6705,0;

Duplicates CHEMBL105015;CHEMBL106338;CHEMBL106949;CHEMBL2111670

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105015.sdf

Formula	C₂₅H₄₈N₂O₄
MW	440.67
InChIKey	UTNAVGQVJRZGPJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	5.7
logP	5.2521
PSA	75.63
MR	133.902
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.58601
PM7_Total_Energy_ev	-5272.97259
PM7_Electronic_Energy_ev	-45510.43767
PM7_Dipole_Debye	16.34903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.809
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	546.13
PM7_COSMO_Volue_cubic_ang	611.41
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	7.809
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	2.8384807523097226
OPENEYE_Name	2-[(2~{S},6~{S})-6-[(hexadecanoylamino)methyl]-4,4-dimethyl-morpholin-4-ium-2-yl]acetate
SMILES	C(=O)(CCCCCCCCCCCCCCC)NCC1C[N+](CC(O1)CC(=O)[O-])(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NC[C@@H]1O[C@@H](CC(=O)O)C[N+](C1)(C)C
InChI	1/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/f/h26H
InChI_3D	1S/C25H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-19-23-21-27(2,3)20-22(31-23)18-25(29)30/h22-23H,4-21H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,23-/m0/s1
AuxInfo	1/2/N:7,8,9,13,15,17,19,21,23,25,24,22,20,18,16,14,10,11,12,3,4,5,6,1,2,26,27,29,28,30,31/E:(2,3)(29,30)/F:m/E:m/CRV:27+1,29-1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;s1;s2s5;s6;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s24;s25;s25;s26;/rC:2.0459,4.3542,0;-.9507,3.5856,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.2317,18.4293,0;1.9911,-1.8392,0;.2255,-1.2642,0;2.3917,5.2925,0;-.605,2.6473,0;2.34,2.6473,0;6.8859,17.491,0;2.7374,6.2309,0;6.5402,16.5526,0;3.0831,7.1692,0;6.1945,15.6143,0;3.4288,8.1076,0;5.8488,14.6759,0;3.7745,9.0459,0;5.5031,13.7376,0;4.1202,9.9842,0;5.1574,12.7993,0;4.4659,10.9226,0;4.8117,11.8609,0;2.6857,3.5856,0;.8675,-.4975,0;-1.9362,3.7554,0;1.0605,4.1844,0;-.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;6.7625,18.6022,0;7.7008,18.2564,0;7.4045,18.8985,0;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;1.9225,5.4654,0;2.8608,5.1197,0;-.1358,2.8202,0;-1.0742,2.4744,0;1.8708,2.8202,0;2.8092,2.4744,0;7.3551,17.3181,0;6.4168,17.6638,0;2.2682,6.4037,0;3.2065,6.058,0;7.0094,16.3798,0;6.0711,16.7255,0;2.6139,7.3421,0;3.5523,6.9964,0;6.6637,15.4414,0;5.7253,15.7871,0;2.9596,8.2804,0;3.898,7.9347,0;6.318,14.5031,0;5.3796,14.8488,0;3.3053,9.2188,0;4.2437,8.873,0;5.9723,13.5647,0;5.0339,13.9105,0;3.6511,10.1571,0;4.5894,9.8114,0;5.6265,12.6264,0;4.6882,12.9721,0;3.9968,11.0954,0;4.9351,10.7497,0;5.2808,11.6881,0;4.3425,12.0338,0;3.1785,3.6705,0;
Duplicates	CHEMBL105015;CHEMBL106338;CHEMBL106949;CHEMBL2111670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105015.sdf