CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190547_s0 (104494)

Formula C₂₅H₄₂NO₄

MW 420.61

InChIKey VOAGLICRZTZRCT-NZGXHPEUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 17

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 5.32

logP 5.4446

PSA 63.6

MR 125.824

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.64739

PM7_Total_Energy_ev -4998.69744

PM7_Electronic_Energy_ev -42343.43607

PM7_Dipole_Debye 36.17787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -4.248

PM7_COSMO_Area_square_ang 521.44

PM7_COSMO_Volue_cubic_ang 590.56

PM7_Electron_Affinity_ev 4.248

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 5.11

PM7_Global_Hardness_ev 2.555

PM7_Global_Softness_ev 0.3913894324853229

PM7_Chemical_Potential_ev -6.803

PM7_Electronigativity_ev 6.803

PM7_Back_Donation_Energy_ev -0.63875

PM7_Electrophilicity_ev 9.056909784735812

OPENEYE_Name [(2~{R})-3-carboxy-2-[(9~{Z},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-13,23H,5,14-22H2,1-4H3/p+1/fC25H42NO4/h27H/q+1

InChI_3D 1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-13,23H,5,14-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12-/t23-/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,7,5,3,1,2,4,6,8,16,19,21,23,22,20,18,17,24,25,9,10,26,27,29,28,30/E:(2,3,4)(27,28)/F:11,12,13,14,15,7,5,3,1,2,4,6,8,16,19,21,23,22,20,18,17,24,25,9,10,26,29,27,28,30/E:(2,3,4)/CRV:26+1,28-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;;;s7s11;s8;s9;s10;s16;s18;s19;s20;s21s22;;s17s24;s12s13s14s24;d9;d10;s9;s10s25;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;s29;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;-2,-1.7321,0;-2,1.7321,0;-3,-1.7321,0;3.0622,-6.2321,0;1.1962,-6.4641,0;-4,1.7321,0;.5622,-10.5622,0;1.9282,-10.1962,0;.1962,-9.1962,0;-3,1.7321,0;-3.5,-2.5981,0;2.5622,-7.0981,0;.3301,-5.9641,0;-4,-3.4641,0;-.5359,-5.4641,0;-3.134,-3.9641,0;-1.4019,-4.9641,0;-2.2679,-4.4641,0;1.5622,-8.8301,0;2.0622,-7.9641,0;1.0622,-9.6962,0;2.5622,-5.366,0;2.0622,-5.9641,0;4.0622,-6.2321,0;1.1962,-7.4641,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-1.75,.433,0;-1.75,-2.1651,0;-1.75,2.1651,0;-3.25,-1.299,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;.1292,-10.3122,0;.9952,-10.8122,0;.3122,-10.9952,0;1.6782,-10.6292,0;2.1782,-9.7631,0;2.3612,-10.4462,0;.4462,-8.7631,0;-.0538,-9.6292,0;-.2369,-8.9462,0;-3,2.2321,0;-3,1.2321,0;-3.933,-2.3481,0;-3.067,-2.8481,0;2.1292,-6.8481,0;2.9952,-7.3481,0;.5801,-5.5311,0;.0801,-6.3971,0;-4.25,-3.8971,0;-4.433,-3.2141,0;-.2859,-5.0311,0;-.7859,-5.8971,0;-3.384,-4.3971,0;-2.884,-3.5311,0;-1.1519,-4.5311,0;-1.6519,-5.3971,0;-2.5179,-4.8971,0;-2.0179,-4.0311,0;1.1292,-8.5801,0;1.9952,-9.0801,0;2.4952,-8.2141,0;4.3122,-5.799,0;

Duplicates ChEBI190547_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190547_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190547_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190547_s0.sdf

Formula	C₂₅H₄₂NO₄
MW	420.61
InChIKey	VOAGLICRZTZRCT-NZGXHPEUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	17
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	5.32
logP	5.4446
PSA	63.6
MR	125.824
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.64739
PM7_Total_Energy_ev	-4998.69744
PM7_Electronic_Energy_ev	-42343.43607
PM7_Dipole_Debye	36.17787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-4.248
PM7_COSMO_Area_square_ang	521.44
PM7_COSMO_Volue_cubic_ang	590.56
PM7_Electron_Affinity_ev	4.248
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	5.11
PM7_Global_Hardness_ev	2.555
PM7_Global_Softness_ev	0.3913894324853229
PM7_Chemical_Potential_ev	-6.803
PM7_Electronigativity_ev	6.803
PM7_Back_Donation_Energy_ev	-0.63875
PM7_Electrophilicity_ev	9.056909784735812
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(9~{Z},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CC=CCC)C=CC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C=C/C=C/C=CCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-13,23H,5,14-22H2,1-4H3/p+1/fC25H42NO4/h27H/q+1
InChI_3D	1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-13,23H,5,14-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12-/t23-/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,7,5,3,1,2,4,6,8,16,19,21,23,22,20,18,17,24,25,9,10,26,27,29,28,30/E:(2,3,4)(27,28)/F:11,12,13,14,15,7,5,3,1,2,4,6,8,16,19,21,23,22,20,18,17,24,25,9,10,26,29,27,28,30/E:(2,3,4)/CRV:26+1,28-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;;;s7s11;s8;s9;s10;s16;s18;s19;s20;s21s22;;s17s24;s12s13s14s24;d9;d10;s9;s10s25;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;s29;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;-2,-1.7321,0;-2,1.7321,0;-3,-1.7321,0;3.0622,-6.2321,0;1.1962,-6.4641,0;-4,1.7321,0;.5622,-10.5622,0;1.9282,-10.1962,0;.1962,-9.1962,0;-3,1.7321,0;-3.5,-2.5981,0;2.5622,-7.0981,0;.3301,-5.9641,0;-4,-3.4641,0;-.5359,-5.4641,0;-3.134,-3.9641,0;-1.4019,-4.9641,0;-2.2679,-4.4641,0;1.5622,-8.8301,0;2.0622,-7.9641,0;1.0622,-9.6962,0;2.5622,-5.366,0;2.0622,-5.9641,0;4.0622,-6.2321,0;1.1962,-7.4641,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-1.75,.433,0;-1.75,-2.1651,0;-1.75,2.1651,0;-3.25,-1.299,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;.1292,-10.3122,0;.9952,-10.8122,0;.3122,-10.9952,0;1.6782,-10.6292,0;2.1782,-9.7631,0;2.3612,-10.4462,0;.4462,-8.7631,0;-.0538,-9.6292,0;-.2369,-8.9462,0;-3,2.2321,0;-3,1.2321,0;-3.933,-2.3481,0;-3.067,-2.8481,0;2.1292,-6.8481,0;2.9952,-7.3481,0;.5801,-5.5311,0;.0801,-6.3971,0;-4.25,-3.8971,0;-4.433,-3.2141,0;-.2859,-5.0311,0;-.7859,-5.8971,0;-3.384,-4.3971,0;-2.884,-3.5311,0;-1.1519,-4.5311,0;-1.6519,-5.3971,0;-2.5179,-4.8971,0;-2.0179,-4.0311,0;1.1292,-8.5801,0;1.9952,-9.0801,0;2.4952,-8.2141,0;4.3122,-5.799,0;
Duplicates	ChEBI190547_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190547_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190547_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190547_s0.sdf