CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190569_s0 (104511)

Formula C₂₇H₄₄NO₄

MW 446.65

InChIKey USUPQTJPNBGUSJ-RHVCDJNENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 19

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 4.43

logP 6.0008

PSA 63.6

MR 134.964

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.76727

PM7_Total_Energy_ev -5270.68503

PM7_Electronic_Energy_ev -54320.25029

PM7_Dipole_Debye 21.61671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -4.086

PM7_COSMO_Area_square_ang 457.26

PM7_COSMO_Volue_cubic_ang 640.95

PM7_Electron_Affinity_ev 4.086

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -7.709

PM7_Electronigativity_ev 7.709

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 8.20158446039194

OPENEYE_Name [(2~{R})-3-carboxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25H,5,8,11,14,17,20-24H2,1-4H3/p+1/fC27H44NO4/h29H/q+1

InChI_3D 1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25H,5,8,11,14,17,20-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t25-/m1/s1

AuxInfo 1/1/N:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,24,23,26,27,11,12,28,29,31,30,32/E:(2,3,4)(29,30)/F:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,24,23,26,27,11,12,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s22s24;;s23s26;s14s15s16s26;d11;d12;s11;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-1.4641,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-6.4641,0;-12,-5.4641,0;-10,-5.4641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-2.4641,0;-8.5,-2.5981,0;-7.5,-2.5981,0;-11,-4.4641,0;-11,-3.4641,0;-11,-5.4641,0;-10.134,-.9641,0;-10,-1.7321,0;-11.866,-.9641,0;-10,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.5,-6.4641,0;-11.5,-6.4641,0;-11,-6.9641,0;-12,-5.9641,0;-12,-4.9641,0;-12.5,-5.4641,0;-10,-4.9641,0;-10,-5.9641,0;-9.5,-5.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.5,-2.4641,0;-11.5,-2.4641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.5,-4.4641,0;-11.5,-4.4641,0;-11.5,-3.4641,0;-11.866,-.4641,0;

Duplicates ChEBI190569_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190569_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190569_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190569_s0.sdf

Formula	C₂₇H₄₄NO₄
MW	446.65
InChIKey	USUPQTJPNBGUSJ-RHVCDJNENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	19
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	4.43
logP	6.0008
PSA	63.6
MR	134.964
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.76727
PM7_Total_Energy_ev	-5270.68503
PM7_Electronic_Energy_ev	-54320.25029
PM7_Dipole_Debye	21.61671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-4.086
PM7_COSMO_Area_square_ang	457.26
PM7_COSMO_Volue_cubic_ang	640.95
PM7_Electron_Affinity_ev	4.086
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-7.709
PM7_Electronigativity_ev	7.709
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	8.20158446039194
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25H,5,8,11,14,17,20-24H2,1-4H3/p+1/fC27H44NO4/h29H/q+1
InChI_3D	1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25H,5,8,11,14,17,20-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t25-/m1/s1
AuxInfo	1/1/N:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,24,23,26,27,11,12,28,29,31,30,32/E:(2,3,4)(29,30)/F:13,14,15,16,21,9,7,19,5,3,17,1,2,18,4,6,20,8,10,22,25,24,23,26,27,11,12,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s22s24;;s23s26;s14s15s16s26;d11;d12;s11;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-1.4641,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-6.4641,0;-12,-5.4641,0;-10,-5.4641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-2.4641,0;-8.5,-2.5981,0;-7.5,-2.5981,0;-11,-4.4641,0;-11,-3.4641,0;-11,-5.4641,0;-10.134,-.9641,0;-10,-1.7321,0;-11.866,-.9641,0;-10,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.5,-6.4641,0;-11.5,-6.4641,0;-11,-6.9641,0;-12,-5.9641,0;-12,-4.9641,0;-12.5,-5.4641,0;-10,-4.9641,0;-10,-5.9641,0;-9.5,-5.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.5,-2.4641,0;-11.5,-2.4641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.5,-4.4641,0;-11.5,-4.4641,0;-11.5,-3.4641,0;-11.866,-.4641,0;
Duplicates	ChEBI190569_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190569_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190569_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190569_s0.sdf