CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190647_s0 (104578)

Formula C₂₇H₅₂NO₄

MW 454.71

InChIKey PVOQPLSKYNZHOT-CXLHRYGCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 24

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 1

XLogP3 0

XLogP 7.05

logP 6.8968

PSA 63.6

MR 136.86

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.42129

PM7_Total_Energy_ev -5381.72541

PM7_Electronic_Energy_ev -56763.17867

PM7_Dipole_Debye 12.38283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.397

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 485.95

PM7_COSMO_Volue_cubic_ang 682.47

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 11.397

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -7.6975

PM7_Electronigativity_ev 7.6975

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 8.008042471955669

OPENEYE_Name [(2~{R})-3-carboxy-2-[(~{E})-icos-11-enoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C27H51NO4/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/h12-13,25H,5-11,14-24H2,1-4H3/p+1/fC27H52NO4/h29H/q+1

InChI_3D 1S/C27H51NO4/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/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,17,21,22,18,14,9,1,2,10,15,19,23,25,24,20,16,12,11,26,27,3,4,28,29,31,30,32/E:(2,3,4)(29,30)/F:5,6,7,8,13,17,21,22,18,14,9,1,2,10,15,19,23,25,24,20,16,12,11,26,27,3,4,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18s21;s19;s20;s23s24;;s11s26;s6s7s8s26;d3;d4;s3;s4s27;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s24;s25;s25;s26;s26;s27;s31;/rC:;-.5,-.866,0;5.5,-12.9904,0;4.5,-9.5263,0;-4,6.9282,0;1.9019,-12.7583,0;3.2679,-13.1244,0;2.2679,-11.3923,0;-.5,.866,0;0,-1.7321,0;5,-12.1244,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;3.634,-11.7583,0;4.5,-11.2583,0;2.7679,-12.2583,0;6.5,-12.9904,0;5.5,-9.5263,0;5,-13.8564,0;4,-10.3923,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;1.6519,-12.3253,0;2.1519,-13.1913,0;1.4689,-13.0083,0;2.8349,-13.3744,0;3.701,-12.8744,0;3.5179,-13.5574,0;1.8349,-11.6423,0;2.701,-11.1423,0;2.0179,-10.9593,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;5.433,-11.8744,0;4.567,-12.3744,0;4.433,-8.4103,0;3.567,-8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.433,-6.6782,0;2.567,-7.1782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;2.933,-5.8122,0;2.067,-6.3122,0;1.567,-5.4462,0;2.433,-4.9462,0;3.384,-11.3253,0;3.884,-12.1913,0;4.933,-11.0083,0;5.25,-14.2894,0;

Duplicates ChEBI190647_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190647_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190647_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190647_s0.sdf

Formula	C₂₇H₅₂NO₄
MW	454.71
InChIKey	PVOQPLSKYNZHOT-CXLHRYGCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	24
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	1
XLogP3	0
XLogP	7.05
logP	6.8968
PSA	63.6
MR	136.86
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.42129
PM7_Total_Energy_ev	-5381.72541
PM7_Electronic_Energy_ev	-56763.17867
PM7_Dipole_Debye	12.38283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.397
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	485.95
PM7_COSMO_Volue_cubic_ang	682.47
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	11.397
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-7.6975
PM7_Electronigativity_ev	7.6975
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	8.008042471955669
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-icos-11-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C27H51NO4/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/h12-13,25H,5-11,14-24H2,1-4H3/p+1/fC27H52NO4/h29H/q+1
InChI_3D	1S/C27H51NO4/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/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,17,21,22,18,14,9,1,2,10,15,19,23,25,24,20,16,12,11,26,27,3,4,28,29,31,30,32/E:(2,3,4)(29,30)/F:5,6,7,8,13,17,21,22,18,14,9,1,2,10,15,19,23,25,24,20,16,12,11,26,27,3,4,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18s21;s19;s20;s23s24;;s11s26;s6s7s8s26;d3;d4;s3;s4s27;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s24;s25;s25;s26;s26;s27;s31;/rC:;-.5,-.866,0;5.5,-12.9904,0;4.5,-9.5263,0;-4,6.9282,0;1.9019,-12.7583,0;3.2679,-13.1244,0;2.2679,-11.3923,0;-.5,.866,0;0,-1.7321,0;5,-12.1244,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;3.634,-11.7583,0;4.5,-11.2583,0;2.7679,-12.2583,0;6.5,-12.9904,0;5.5,-9.5263,0;5,-13.8564,0;4,-10.3923,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;1.6519,-12.3253,0;2.1519,-13.1913,0;1.4689,-13.0083,0;2.8349,-13.3744,0;3.701,-12.8744,0;3.5179,-13.5574,0;1.8349,-11.6423,0;2.701,-11.1423,0;2.0179,-10.9593,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;5.433,-11.8744,0;4.567,-12.3744,0;4.433,-8.4103,0;3.567,-8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.433,-6.6782,0;2.567,-7.1782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;2.933,-5.8122,0;2.067,-6.3122,0;1.567,-5.4462,0;2.433,-4.9462,0;3.384,-11.3253,0;3.884,-12.1913,0;4.933,-11.0083,0;5.25,-14.2894,0;
Duplicates	ChEBI190647_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190647_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190647_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190647_s0.sdf