CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191137 (104997)

Formula C₂₁H₄₂N₂O₃

MW 370.57

InChIKey QGCUAFIULMNFPJ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.7457

PSA 66.4

MR 110.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.01013

PM7_Total_Energy_ev -4405.68144

PM7_Electronic_Energy_ev -37976.03936

PM7_Dipole_Debye 10.98461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 451.38

PM7_COSMO_Volue_cubic_ang 536.24

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.4190689655172415

OPENEYE_Name 2-[dimethyl-[3-(tetradecanoylamino)propyl]ammonio]acetate

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

Canonical_SMILES CCCCCCCCCCCCCC(=O)NCCC[N+](CC(=O)O)(C)C

InChI 1/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/f/h22H

InChI_3D 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1

AuxInfo 1/2/N:3,4,5,8,10,12,14,16,18,17,15,13,11,9,19,6,20,21,7,1,2,22,23,25,24,26/E:(2,3)(25,26)/F:m/E:m/CRV:23+1,25-1/rA:68nCCCCCCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s19;s1s20;s4s5s7s21;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;/rC:;-4.5,-1.134,0;-6.5,-11.2583,0;-5.5,.866,0;-4.5,1.866,0;-.5,-.866,0;-4.5,-.134,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-.5,.866,0;-4.5,.866,0;-5.366,-1.634,0;1,0,0;-3.634,-1.634,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-4,1.866,0;-5,1.866,0;-4.5,2.366,0;-.933,-.616,0;-.067,-1.116,0;-4,-.134,0;-5,-.134,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-.25,1.299,0;

Duplicates ChEBI191137

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191137.sdf

Formula	C₂₁H₄₂N₂O₃
MW	370.57
InChIKey	QGCUAFIULMNFPJ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.7457
PSA	66.4
MR	110.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.01013
PM7_Total_Energy_ev	-4405.68144
PM7_Electronic_Energy_ev	-37976.03936
PM7_Dipole_Debye	10.98461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	451.38
PM7_COSMO_Volue_cubic_ang	536.24
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.4190689655172415
OPENEYE_Name	2-[dimethyl-[3-(tetradecanoylamino)propyl]ammonio]acetate
SMILES	C(=O)(CCCCCCCCCCCCC)NCCC[N+](C)(C)CC(=O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCC(=O)NCCC[N+](CC(=O)O)(C)C
InChI	1/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/f/h22H
InChI_3D	1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1
AuxInfo	1/2/N:3,4,5,8,10,12,14,16,18,17,15,13,11,9,19,6,20,21,7,1,2,22,23,25,24,26/E:(2,3)(25,26)/F:m/E:m/CRV:23+1,25-1/rA:68nCCCCCCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s19;s1s20;s4s5s7s21;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;/rC:;-4.5,-1.134,0;-6.5,-11.2583,0;-5.5,.866,0;-4.5,1.866,0;-.5,-.866,0;-4.5,-.134,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-.5,.866,0;-4.5,.866,0;-5.366,-1.634,0;1,0,0;-3.634,-1.634,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-4,1.866,0;-5,1.866,0;-4.5,2.366,0;-.933,-.616,0;-.067,-1.116,0;-4,-.134,0;-5,-.134,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-.25,1.299,0;
Duplicates	ChEBI191137
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191137.sdf