CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190562_s0 (104505)

Formula C₂₉H₅₀NO₄

MW 476.72

InChIKey DZMCTWIUTJHPSM-AIGBBHIJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 23

Unbranched_Chain 21

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 1

XLogP3 0

XLogP 6.07

logP 7.005

PSA 63.6

MR 145.052

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.31499

PM7_Total_Energy_ev -5598.43574

PM7_Electronic_Energy_ev -55941.02566

PM7_Dipole_Debye 30.913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 546.55

PM7_COSMO_Volue_cubic_ang 707.08

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 6.582

PM7_Global_Hardness_ev 3.291

PM7_Global_Softness_ev 0.3038590094196293

PM7_Chemical_Potential_ev -7.423

PM7_Electronigativity_ev 7.423

PM7_Back_Donation_Energy_ev -0.82275

PM7_Electrophilicity_ev 8.371456852020662

OPENEYE_Name [(2~{R})-3-carboxy-2-[(10~{E},13~{E},16~{E},19~{E})-docosa-10,13,16,19-tetraenoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/fC29H50NO4/h31H/q+1

InChI_3D 1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+/t27-/m1/s1

AuxInfo 1/1/N:11,12,13,14,18,7,5,16,3,1,15,2,4,17,6,8,19,22,24,26,27,25,23,21,20,28,29,9,10,30,31,33,32,34/E:(2,3,4)(31,32)/F:11,12,13,14,18,7,5,16,3,1,15,2,4,17,6,8,19,22,24,26,27,25,23,21,20,28,29,9,10,30,33,31,32,34/E:(2,3,4)/CRV:30+1,32-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s19;s21;s22;s23;s24;s25s26;;s20s28;s12s13s14s28;d9;d10;s9;s10s29;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-8,15.5885,0;-5.5,12.9904,0;-2,-3.4641,0;-9.5981,12.3564,0;-9.232,13.7224,0;-8.232,11.9904,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-7.5,14.7224,0;-5,12.1244,0;-2,6.9282,0;-4.5,11.2583,0;-2.5,7.7942,0;-4,10.3923,0;-3,8.6603,0;-3.5,9.5263,0;-7.866,13.3564,0;-7,13.8564,0;-8.732,12.8564,0;-7.5,16.4545,0;-5,13.8564,0;-9,15.5885,0;-6.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-9.3481,11.9234,0;-9.8481,12.7894,0;-10.0311,12.1064,0;-9.6651,13.4724,0;-8.799,13.9724,0;-9.482,14.1554,0;-7.799,12.2404,0;-8.6651,11.7404,0;-7.982,11.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,3.7141,0;-1.433,3.2141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-7.067,14.9724,0;-7.933,14.4724,0;-4.567,12.3744,0;-5.433,11.8744,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.067,11.5083,0;-4.933,11.0083,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.567,10.6423,0;-4.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.067,9.7763,0;-3.933,9.2763,0;-7.616,12.9234,0;-8.116,13.7894,0;-6.567,14.1064,0;-9.25,16.0215,0;

Duplicates ChEBI190562_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190562_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190562_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190562_s0.sdf

Formula	C₂₉H₅₀NO₄
MW	476.72
InChIKey	DZMCTWIUTJHPSM-AIGBBHIJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	23
Unbranched_Chain	21
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	1
XLogP3	0
XLogP	6.07
logP	7.005
PSA	63.6
MR	145.052
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.31499
PM7_Total_Energy_ev	-5598.43574
PM7_Electronic_Energy_ev	-55941.02566
PM7_Dipole_Debye	30.913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	546.55
PM7_COSMO_Volue_cubic_ang	707.08
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	6.582
PM7_Global_Hardness_ev	3.291
PM7_Global_Softness_ev	0.3038590094196293
PM7_Chemical_Potential_ev	-7.423
PM7_Electronigativity_ev	7.423
PM7_Back_Donation_Energy_ev	-0.82275
PM7_Electrophilicity_ev	8.371456852020662
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(10~{E},13~{E},16~{E},19~{E})-docosa-10,13,16,19-tetraenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/fC29H50NO4/h31H/q+1
InChI_3D	1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+/t27-/m1/s1
AuxInfo	1/1/N:11,12,13,14,18,7,5,16,3,1,15,2,4,17,6,8,19,22,24,26,27,25,23,21,20,28,29,9,10,30,31,33,32,34/E:(2,3,4)(31,32)/F:11,12,13,14,18,7,5,16,3,1,15,2,4,17,6,8,19,22,24,26,27,25,23,21,20,28,29,9,10,30,33,31,32,34/E:(2,3,4)/CRV:30+1,32-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s19;s21;s22;s23;s24;s25s26;;s20s28;s12s13s14s28;d9;d10;s9;s10s29;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-8,15.5885,0;-5.5,12.9904,0;-2,-3.4641,0;-9.5981,12.3564,0;-9.232,13.7224,0;-8.232,11.9904,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-7.5,14.7224,0;-5,12.1244,0;-2,6.9282,0;-4.5,11.2583,0;-2.5,7.7942,0;-4,10.3923,0;-3,8.6603,0;-3.5,9.5263,0;-7.866,13.3564,0;-7,13.8564,0;-8.732,12.8564,0;-7.5,16.4545,0;-5,13.8564,0;-9,15.5885,0;-6.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-9.3481,11.9234,0;-9.8481,12.7894,0;-10.0311,12.1064,0;-9.6651,13.4724,0;-8.799,13.9724,0;-9.482,14.1554,0;-7.799,12.2404,0;-8.6651,11.7404,0;-7.982,11.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,3.7141,0;-1.433,3.2141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-7.067,14.9724,0;-7.933,14.4724,0;-4.567,12.3744,0;-5.433,11.8744,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.067,11.5083,0;-4.933,11.0083,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.567,10.6423,0;-4.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.067,9.7763,0;-3.933,9.2763,0;-7.616,12.9234,0;-8.116,13.7894,0;-6.567,14.1064,0;-9.25,16.0215,0;
Duplicates	ChEBI190562_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190562_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190562_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190562_s0.sdf