CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190641_s0 (104572)

Formula C₂₂H₄₂NO₄

MW 384.58

InChIKey ZERSBOACINXREU-DBWHQFBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.9463

PSA 63.6

MR 112.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.37022

PM7_Total_Energy_ev -4631.85931

PM7_Electronic_Energy_ev -44060.1583

PM7_Dipole_Debye 19.84172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev -4.099

PM7_COSMO_Area_square_ang 410.14

PM7_COSMO_Volue_cubic_ang 558.72

PM7_Electron_Affinity_ev 4.099

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -7.61

PM7_Electronigativity_ev 7.61

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 8.247237254343492

OPENEYE_Name [(2~{R})-3-carboxy-2-[(~{E})-pentadec-9-enoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CCCCC

Canonical_SMILES CCCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h9-10,20H,5-8,11-19H2,1-4H3/p+1/fC22H42NO4/h24H/q+1

InChI_3D 1S/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h9-10,20H,5-8,11-19H2,1-4H3/p+1/b10-9+/t20-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,17,14,9,1,2,10,15,18,20,19,16,12,11,21,22,3,4,23,24,26,25,27/E:(2,3,4)(24,25)/F:5,6,7,8,13,17,14,9,1,2,10,15,18,20,19,16,12,11,21,22,3,4,23,26,24,25,27/E:(2,3,4)/CRV:23+1,25-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13s14;s15;s16;s18s19;;s11s21;s6s7s8s21;d3;d4;s3;s4s22;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s26;/rC:;-.5,-.866,0;-12,-1.7321,0;-8.5,-.866,0;-2.5,4.3301,0;-10,-4.7321,0;-11,-3.7321,0;-9,-3.7321,0;-.5,.866,0;-1.5,-.866,0;-11,-1.7321,0;-7.5,-.866,0;-2,3.4641,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-10,-2.7321,0;-10,-1.7321,0;-10,-3.7321,0;-12.5,-.866,0;-9,0,0;-12.5,-2.5981,0;-9,-1.7321,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-9.5,-4.7321,0;-10.5,-4.7321,0;-10,-5.2321,0;-11,-3.2321,0;-11,-4.2321,0;-11.5,-3.7321,0;-9,-3.2321,0;-9,-4.2321,0;-8.5,-3.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11,-1.2321,0;-11,-2.2321,0;-7.5,-1.366,0;-7.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-2.7321,0;-9.5,-2.7321,0;-10,-1.2321,0;-13,-2.5981,0;

Duplicates ChEBI190641_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190641_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190641_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190641_s0.sdf

Formula	C₂₂H₄₂NO₄
MW	384.58
InChIKey	ZERSBOACINXREU-DBWHQFBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.9463
PSA	63.6
MR	112.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.37022
PM7_Total_Energy_ev	-4631.85931
PM7_Electronic_Energy_ev	-44060.1583
PM7_Dipole_Debye	19.84172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	-4.099
PM7_COSMO_Area_square_ang	410.14
PM7_COSMO_Volue_cubic_ang	558.72
PM7_Electron_Affinity_ev	4.099
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-7.61
PM7_Electronigativity_ev	7.61
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	8.247237254343492
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-pentadec-9-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CCCCC
Canonical_SMILES	CCCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h9-10,20H,5-8,11-19H2,1-4H3/p+1/fC22H42NO4/h24H/q+1
InChI_3D	1S/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h9-10,20H,5-8,11-19H2,1-4H3/p+1/b10-9+/t20-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,17,14,9,1,2,10,15,18,20,19,16,12,11,21,22,3,4,23,24,26,25,27/E:(2,3,4)(24,25)/F:5,6,7,8,13,17,14,9,1,2,10,15,18,20,19,16,12,11,21,22,3,4,23,26,24,25,27/E:(2,3,4)/CRV:23+1,25-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13s14;s15;s16;s18s19;;s11s21;s6s7s8s21;d3;d4;s3;s4s22;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s26;/rC:;-.5,-.866,0;-12,-1.7321,0;-8.5,-.866,0;-2.5,4.3301,0;-10,-4.7321,0;-11,-3.7321,0;-9,-3.7321,0;-.5,.866,0;-1.5,-.866,0;-11,-1.7321,0;-7.5,-.866,0;-2,3.4641,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-10,-2.7321,0;-10,-1.7321,0;-10,-3.7321,0;-12.5,-.866,0;-9,0,0;-12.5,-2.5981,0;-9,-1.7321,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-9.5,-4.7321,0;-10.5,-4.7321,0;-10,-5.2321,0;-11,-3.2321,0;-11,-4.2321,0;-11.5,-3.7321,0;-9,-3.2321,0;-9,-4.2321,0;-8.5,-3.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11,-1.2321,0;-11,-2.2321,0;-7.5,-1.366,0;-7.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-2.7321,0;-9.5,-2.7321,0;-10,-1.2321,0;-13,-2.5981,0;
Duplicates	ChEBI190641_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190641_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190641_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190641_s0.sdf