CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190646_s0 (104577)

Formula C₂₄H₄₄NO₄

MW 410.62

InChIKey ZMVVGRLTCIFEPP-LXVCQGHRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 20

Unbranched_Chain 16

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 4.91

logP 5.5025

PSA 63.6

MR 121.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.23769

PM7_Total_Energy_ev -4904.13486

PM7_Electronic_Energy_ev -46457.33615

PM7_Dipole_Debye 15.52338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 465.71

PM7_COSMO_Volue_cubic_ang 592.83

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 8.026119416260377

OPENEYE_Name [(2~{R})-3-carboxy-2-[(11~{E},14~{E})-heptadeca-11,14-dienoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCC)CC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

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

InChI 1/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h6-7,9-10,22H,5,8,11-21H2,1-4H3/p+1/fC24H44NO4/h26H/q+1

InChI_3D 1S/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h6-7,9-10,22H,5,8,11-21H2,1-4H3/p+1/b7-6+,10-9+/t22-/m1/s1

AuxInfo 1/1/N:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,21,19,17,15,14,23,24,5,6,25,26,28,27,29/E:(2,3,4)(26,27)/F:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,21,19,17,15,14,23,24,5,6,25,28,26,27,29/E:(2,3,4)/CRV:25+1,27-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3s7;s4;s5;s6;s13;s15;s16;s17;s18;s19;s20s21;;s14s23;s8s9s10s23;d5;d6;s5;s6s24;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-9.5,12.9904,0;-7,10.3923,0;.5,-2.5981,0;-11.0981,9.7583,0;-10.7321,11.1244,0;-9.7321,9.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-9,12.1244,0;-6.5,9.5263,0;-3,3.4641,0;-6,8.6603,0;-3.5,4.3301,0;-5.5,7.7942,0;-4,5.1962,0;-5,6.9282,0;-4.5,6.0622,0;-9.366,10.7583,0;-8.5,11.2583,0;-10.2321,10.2583,0;-9,13.8564,0;-6.5,11.2583,0;-10.5,12.9904,0;-8,10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-10.8481,9.3253,0;-11.3481,10.1913,0;-11.5311,9.5083,0;-11.1651,10.8744,0;-10.299,11.3744,0;-10.9821,11.5574,0;-9.299,9.6423,0;-10.1651,9.1423,0;-9.4821,8.9593,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.067,2.8481,0;-2.933,2.3481,0;-8.567,12.3744,0;-9.433,11.8744,0;-6.933,9.2763,0;-6.067,9.7763,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.067,6.3122,0;-4.933,5.8122,0;-9.116,10.3253,0;-9.616,11.1913,0;-8.067,11.5083,0;-10.75,13.4234,0;

Duplicates ChEBI190646_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190646_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190646_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190646_s0.sdf

Formula	C₂₄H₄₄NO₄
MW	410.62
InChIKey	ZMVVGRLTCIFEPP-LXVCQGHRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	20
Unbranched_Chain	16
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	4.91
logP	5.5025
PSA	63.6
MR	121.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.23769
PM7_Total_Energy_ev	-4904.13486
PM7_Electronic_Energy_ev	-46457.33615
PM7_Dipole_Debye	15.52338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	465.71
PM7_COSMO_Volue_cubic_ang	592.83
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	8.026119416260377
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(11~{E},14~{E})-heptadeca-11,14-dienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC)CC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h6-7,9-10,22H,5,8,11-21H2,1-4H3/p+1/fC24H44NO4/h26H/q+1
InChI_3D	1S/C24H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h6-7,9-10,22H,5,8,11-21H2,1-4H3/p+1/b7-6+,10-9+/t22-/m1/s1
AuxInfo	1/1/N:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,21,19,17,15,14,23,24,5,6,25,26,28,27,29/E:(2,3,4)(26,27)/F:7,8,9,10,12,3,1,11,2,4,13,16,18,20,22,21,19,17,15,14,23,24,5,6,25,28,26,27,29/E:(2,3,4)/CRV:25+1,27-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3s7;s4;s5;s6;s13;s15;s16;s17;s18;s19;s20s21;;s14s23;s8s9s10s23;d5;d6;s5;s6s24;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-9.5,12.9904,0;-7,10.3923,0;.5,-2.5981,0;-11.0981,9.7583,0;-10.7321,11.1244,0;-9.7321,9.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-9,12.1244,0;-6.5,9.5263,0;-3,3.4641,0;-6,8.6603,0;-3.5,4.3301,0;-5.5,7.7942,0;-4,5.1962,0;-5,6.9282,0;-4.5,6.0622,0;-9.366,10.7583,0;-8.5,11.2583,0;-10.2321,10.2583,0;-9,13.8564,0;-6.5,11.2583,0;-10.5,12.9904,0;-8,10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-10.8481,9.3253,0;-11.3481,10.1913,0;-11.5311,9.5083,0;-11.1651,10.8744,0;-10.299,11.3744,0;-10.9821,11.5574,0;-9.299,9.6423,0;-10.1651,9.1423,0;-9.4821,8.9593,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.067,2.8481,0;-2.933,2.3481,0;-8.567,12.3744,0;-9.433,11.8744,0;-6.933,9.2763,0;-6.067,9.7763,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.067,6.3122,0;-4.933,5.8122,0;-9.116,10.3253,0;-9.616,11.1913,0;-8.067,11.5083,0;-10.75,13.4234,0;
Duplicates	ChEBI190646_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190646_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190646_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190646_s0.sdf