CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190585_s0 (104524)

Formula C₂₅H₄₄NO₄

MW 422.63

InChIKey GCEIHHLHHYUVPL-GGTDMNRTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 20

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 5.57

logP 5.6686

PSA 63.6

MR 126.298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.98844

PM7_Total_Energy_ev -5026.55236

PM7_Electronic_Energy_ev -40983.40381

PM7_Dipole_Debye 38.68857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 543.4

PM7_COSMO_Volue_cubic_ang 596

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 5.261

PM7_Global_Hardness_ev 2.6305

PM7_Global_Softness_ev 0.3801558639042007

PM7_Chemical_Potential_ev -6.7795

PM7_Electronigativity_ev 6.7795

PM7_Back_Donation_Energy_ev -0.657625

PM7_Electrophilicity_ev 8.736289726287778

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

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

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

InChI 1/C25H43NO4/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/h6-11,23H,5,12-22H2,1-4H3/p+1/fC25H44NO4/h27H/q+1

InChI_3D 1S/C25H43NO4/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/h6-11,23H,5,12-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+/t23-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,5,3,1,2,4,6,14,17,19,21,23,22,20,18,16,15,24,25,7,8,26,27,29,28,30/E:(2,3,4)(27,28)/F:9,10,11,12,13,5,3,1,2,4,6,14,17,19,21,23,22,20,18,16,15,24,25,7,8,26,29,27,28,30/E:(2,3,4)/CRV:26+1,28-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;;;;;s5s9;s6;s7;s8;s14;s16;s17;s18;s19;s20;s21s22;;s15s24;s10s11s12s24;d7;d8;s7;s8s25;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s24;s25;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;6.232,-11.9904,0;4.5,-11.2583,0;-2.5,2.5981,0;1.9019,-14.4904,0;3.2679,-14.8564,0;2.2679,-13.1244,0;-2,1.7321,0;0,-3.4641,0;5.366,-12.4904,0;4,-10.3923,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;3.634,-13.4904,0;4.5,-12.9904,0;2.7679,-13.9904,0;6.232,-10.9904,0;5.5,-11.2583,0;7.0981,-12.4904,0;4,-12.1244,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;1.6519,-14.0574,0;2.1519,-14.9234,0;1.4689,-14.7404,0;2.8349,-15.1064,0;3.701,-14.6064,0;3.5179,-15.2894,0;2.701,-12.8744,0;1.8349,-13.3744,0;2.0179,-12.6913,0;-1.567,1.9821,0;-2.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;5.116,-12.0574,0;5.616,-12.9234,0;4.433,-10.1423,0;3.567,-10.6423,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;3.384,-13.0574,0;3.884,-13.9234,0;4.75,-13.4234,0;7.5311,-12.2404,0;

Duplicates ChEBI190585_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190585_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190585_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190585_s0.sdf

Formula	C₂₅H₄₄NO₄
MW	422.63
InChIKey	GCEIHHLHHYUVPL-GGTDMNRTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	20
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	5.57
logP	5.6686
PSA	63.6
MR	126.298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.98844
PM7_Total_Energy_ev	-5026.55236
PM7_Electronic_Energy_ev	-40983.40381
PM7_Dipole_Debye	38.68857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	543.4
PM7_COSMO_Volue_cubic_ang	596
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	5.261
PM7_Global_Hardness_ev	2.6305
PM7_Global_Softness_ev	0.3801558639042007
PM7_Chemical_Potential_ev	-6.7795
PM7_Electronigativity_ev	6.7795
PM7_Back_Donation_Energy_ev	-0.657625
PM7_Electrophilicity_ev	8.736289726287778
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(11~{E},13~{E},15~{E})-octadeca-11,13,15-trienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C=CCC
Canonical_SMILES	CC/C=C/C=C/C=C/CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C25H43NO4/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/h6-11,23H,5,12-22H2,1-4H3/p+1/fC25H44NO4/h27H/q+1
InChI_3D	1S/C25H43NO4/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/h6-11,23H,5,12-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+/t23-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,5,3,1,2,4,6,14,17,19,21,23,22,20,18,16,15,24,25,7,8,26,27,29,28,30/E:(2,3,4)(27,28)/F:9,10,11,12,13,5,3,1,2,4,6,14,17,19,21,23,22,20,18,16,15,24,25,7,8,26,29,27,28,30/E:(2,3,4)/CRV:26+1,28-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;;;;;s5s9;s6;s7;s8;s14;s16;s17;s18;s19;s20;s21s22;;s15s24;s10s11s12s24;d7;d8;s7;s8s25;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s24;s25;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;6.232,-11.9904,0;4.5,-11.2583,0;-2.5,2.5981,0;1.9019,-14.4904,0;3.2679,-14.8564,0;2.2679,-13.1244,0;-2,1.7321,0;0,-3.4641,0;5.366,-12.4904,0;4,-10.3923,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;3.634,-13.4904,0;4.5,-12.9904,0;2.7679,-13.9904,0;6.232,-10.9904,0;5.5,-11.2583,0;7.0981,-12.4904,0;4,-12.1244,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;1.6519,-14.0574,0;2.1519,-14.9234,0;1.4689,-14.7404,0;2.8349,-15.1064,0;3.701,-14.6064,0;3.5179,-15.2894,0;2.701,-12.8744,0;1.8349,-13.3744,0;2.0179,-12.6913,0;-1.567,1.9821,0;-2.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;5.116,-12.0574,0;5.616,-12.9234,0;4.433,-10.1423,0;3.567,-10.6423,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;3.384,-13.0574,0;3.884,-13.9234,0;4.75,-13.4234,0;7.5311,-12.2404,0;
Duplicates	ChEBI190585_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190585_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190585_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190585_s0.sdf