CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190652_s0 (104583)

Formula C₃₁H₅₄NO₄

MW 504.77

InChIKey OVCKQONNZPULLZ-BMOIJNKVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 25

Unbranched_Chain 23

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 2

XLogP3 0

XLogP 7.06

logP 7.7852

PSA 63.6

MR 154.666

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.61411

PM7_Total_Energy_ev -5898.4341

PM7_Electronic_Energy_ev -67361.60446

PM7_Dipole_Debye 11.13209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.739

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 504

PM7_COSMO_Volue_cubic_ang 745.01

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 11.739

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -7.832

PM7_Electronigativity_ev 7.832

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 7.850041464038904

OPENEYE_Name [(2~{R})-3-carboxy-2-[(9~{E},12~{E},15~{Z},18~{Z})-tetracosa-9,12,15,18-tetraenoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h9-10,12-13,15-16,18-19,29H,5-8,11,14,17,20-28H2,1-4H3/p+1/fC31H54NO4/h33H/q+1

InChI_3D 1S/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h9-10,12-13,15-16,18-19,29H,5-8,11,14,17,20-28H2,1-4H3/p+1/b10-9-,13-12-,16-15+,19-18+/t29-/m1/s1

AuxInfo 1/1/N:11,12,13,14,22,26,23,18,7,5,16,3,1,15,2,4,17,6,8,19,24,27,29,28,25,21,20,30,31,9,10,32,33,35,34,36/E:(2,3,4)(33,34)/F:11,12,13,14,22,26,23,18,7,5,16,3,1,15,2,4,17,6,8,19,24,27,29,28,25,21,20,30,31,9,10,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s18;s19;s21;s22s23;s24;s25;s27s28;;s20s30;s12s13s14s30;d9;d10;s9;s10s31;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;s29;s30;s30;s31;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;10.5,6.0622,0;7,5.1962,0;-.5,-6.0622,0;8.5,9.0622,0;9.5,8.0622,0;7.5,8.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;9.5,6.0622,0;6,5.1962,0;-1,-5.1962,0;-2,-3.4641,0;1,5.1962,0;5,5.1962,0;-1.5,-4.3301,0;2,5.1962,0;4,5.1962,0;3,5.1962,0;8.5,7.0622,0;8.5,6.0622,0;8.5,8.0622,0;11,5.1962,0;7.5,4.3301,0;11,6.9282,0;7.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8,9.0622,0;9,9.0622,0;8.5,9.5622,0;9.5,8.5622,0;9.5,7.5622,0;10,8.0622,0;7.5,7.5622,0;7.5,8.5622,0;7,8.0622,0;-.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;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;9.5,5.5622,0;9.5,6.5622,0;6,5.6962,0;6,4.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;5,5.6962,0;5,4.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2,4.6962,0;2,5.6962,0;4,5.6962,0;4,4.6962,0;3,4.6962,0;3,5.6962,0;8,7.0622,0;9,7.0622,0;8.5,5.5622,0;11.5,6.9282,0;

Duplicates ChEBI190652_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190652_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190652_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190652_s0.sdf

Formula	C₃₁H₅₄NO₄
MW	504.77
InChIKey	OVCKQONNZPULLZ-BMOIJNKVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	25
Unbranched_Chain	23
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	2
XLogP3	0
XLogP	7.06
logP	7.7852
PSA	63.6
MR	154.666
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.61411
PM7_Total_Energy_ev	-5898.4341
PM7_Electronic_Energy_ev	-67361.60446
PM7_Dipole_Debye	11.13209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.739
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	504
PM7_COSMO_Volue_cubic_ang	745.01
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	11.739
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-7.832
PM7_Electronigativity_ev	7.832
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	7.850041464038904
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(9~{E},12~{E},15~{Z},18~{Z})-tetracosa-9,12,15,18-tetraenoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h9-10,12-13,15-16,18-19,29H,5-8,11,14,17,20-28H2,1-4H3/p+1/fC31H54NO4/h33H/q+1
InChI_3D	1S/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h9-10,12-13,15-16,18-19,29H,5-8,11,14,17,20-28H2,1-4H3/p+1/b10-9-,13-12-,16-15+,19-18+/t29-/m1/s1
AuxInfo	1/1/N:11,12,13,14,22,26,23,18,7,5,16,3,1,15,2,4,17,6,8,19,24,27,29,28,25,21,20,30,31,9,10,32,33,35,34,36/E:(2,3,4)(33,34)/F:11,12,13,14,22,26,23,18,7,5,16,3,1,15,2,4,17,6,8,19,24,27,29,28,25,21,20,30,31,9,10,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s18;s19;s21;s22s23;s24;s25;s27s28;;s20s30;s12s13s14s30;d9;d10;s9;s10s31;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;s29;s30;s30;s31;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;10.5,6.0622,0;7,5.1962,0;-.5,-6.0622,0;8.5,9.0622,0;9.5,8.0622,0;7.5,8.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;9.5,6.0622,0;6,5.1962,0;-1,-5.1962,0;-2,-3.4641,0;1,5.1962,0;5,5.1962,0;-1.5,-4.3301,0;2,5.1962,0;4,5.1962,0;3,5.1962,0;8.5,7.0622,0;8.5,6.0622,0;8.5,8.0622,0;11,5.1962,0;7.5,4.3301,0;11,6.9282,0;7.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8,9.0622,0;9,9.0622,0;8.5,9.5622,0;9.5,8.5622,0;9.5,7.5622,0;10,8.0622,0;7.5,7.5622,0;7.5,8.5622,0;7,8.0622,0;-.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;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;9.5,5.5622,0;9.5,6.5622,0;6,5.6962,0;6,4.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;5,5.6962,0;5,4.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2,4.6962,0;2,5.6962,0;4,5.6962,0;4,4.6962,0;3,4.6962,0;3,5.6962,0;8,7.0622,0;9,7.0622,0;8.5,5.5622,0;11.5,6.9282,0;
Duplicates	ChEBI190652_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190652_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190652_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190652_s0.sdf