CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191252 (105090)

Formula C₂₃H₄₈NO₂

MW 370.64

InChIKey SGFBLYBOTWZDDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.06

logP 6.4973

PSA 26.3

MR 116.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.16929

PM7_Total_Energy_ev -4245.55655

PM7_Electronic_Energy_ev -33481.88597

PM7_Dipole_Debye 51.29047

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -4.395

PM7_COSMO_Area_square_ang 520.41

PM7_COSMO_Volue_cubic_ang 553.65

PM7_Electron_Affinity_ev 4.395

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -8.0645

PM7_Electronigativity_ev 8.0645

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 8.861719614388882

OPENEYE_Name trimethyl(2-octadecanoyloxyethyl)ammonium

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C

InChI 1/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1

InChI_3D 1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,22,23,1,24,25,26/E:(2,3,4)/CRV:24+1/rA:74nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;s3s4s5s22;d1;s1s23;s2;s2;s2;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;s22;s23;s23;/rC:;-8.5,-14.7224,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI191252

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191252.sdf

Formula	C₂₃H₄₈NO₂
MW	370.64
InChIKey	SGFBLYBOTWZDDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.06
logP	6.4973
PSA	26.3
MR	116.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.16929
PM7_Total_Energy_ev	-4245.55655
PM7_Electronic_Energy_ev	-33481.88597
PM7_Dipole_Debye	51.29047
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-4.395
PM7_COSMO_Area_square_ang	520.41
PM7_COSMO_Volue_cubic_ang	553.65
PM7_Electron_Affinity_ev	4.395
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-8.0645
PM7_Electronigativity_ev	8.0645
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	8.861719614388882
OPENEYE_Name	trimethyl(2-octadecanoyloxyethyl)ammonium
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C
InChI	1/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1
InChI_3D	1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,22,23,1,24,25,26/E:(2,3,4)/CRV:24+1/rA:74nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;s3s4s5s22;d1;s1s23;s2;s2;s2;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;s22;s23;s23;/rC:;-8.5,-14.7224,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI191252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191252.sdf