CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190642_s0 (104573)

Formula C₂₉H₅₆NO₄

MW 482.77

InChIKey NLQWXKWLWHLPMC-QGSPXOOZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 26

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 8.04

logP 7.677

PSA 63.6

MR 146.474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.44856

PM7_Total_Energy_ev -5681.69743

PM7_Electronic_Energy_ev -62540.97044

PM7_Dipole_Debye 9.88919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 515.92

PM7_COSMO_Volue_cubic_ang 718.56

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -7.7345

PM7_Electronigativity_ev 7.7345

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 7.8786369353351775

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

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

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

InChI 1/C29H55NO4/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/h14-15,27H,5-13,16-26H2,1-4H3/p+1/fC29H56NO4/h31H/q+1

InChI_3D 1S/C29H55NO4/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/h14-15,27H,5-13,16-26H2,1-4H3/p+1/b15-14+/t27-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,17,21,25,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,28,29,3,4,30,31,33,32,34/E:(2,3,4)(31,32)/F:5,6,7,8,13,17,21,25,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,28,29,3,4,30,33,31,32,34/E:(2,3,4)/CRV:30+1,32-1/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s25;;s11s28;s6s7s8s28;d3;d4;s3;s4s29;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;s27;s28;s28;s29;s33;/rC:;-.5,-.866,0;-7.9282,-1.2679,0;-7.1962,.4641,0;4.5,-9.5263,0;-10.4282,3.0622,0;-10.7942,1.6962,0;-9.0622,2.6962,0;-.5,.866,0;0,-1.7321,0;-8.4282,-.4019,0;-6.3301,.9641,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-5.4641,1.4641,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-4.5981,1.9641,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3.7321,2.4641,0;2.5,-6.0622,0;-2.866,2.9641,0;2,-5.1962,0;-9.4282,1.3301,0;-8.9282,.4641,0;-9.9282,2.1962,0;-6.9282,-1.2679,0;-7.1962,-.5359,0;-8.4282,-2.134,0;-8.0622,.9641,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-9.9952,3.3122,0;-10.8612,2.8122,0;-10.6782,3.4952,0;-11.0442,2.1292,0;-10.5442,1.2631,0;-11.2272,1.4462,0;-8.8122,2.2631,0;-9.3122,3.1292,0;-8.6292,2.9462,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-7.9952,-.1519,0;-8.8612,-.6519,0;-6.0801,.5311,0;-6.5801,1.3971,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-5.7141,1.8971,0;-5.2141,1.0311,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-4.8481,2.3971,0;-4.3481,1.5311,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.25,3.8971,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-3.9821,2.8971,0;-3.4821,2.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.616,2.5311,0;-3.116,3.3971,0;2.433,-4.9462,0;1.567,-5.4462,0;-8.9952,1.5801,0;-9.8612,1.0801,0;-9.3612,.2141,0;-8.1782,-2.567,0;

Duplicates ChEBI190642_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190642_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190642_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190642_s0.sdf

Formula	C₂₉H₅₆NO₄
MW	482.77
InChIKey	NLQWXKWLWHLPMC-QGSPXOOZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	26
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	8.04
logP	7.677
PSA	63.6
MR	146.474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.44856
PM7_Total_Energy_ev	-5681.69743
PM7_Electronic_Energy_ev	-62540.97044
PM7_Dipole_Debye	9.88919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	515.92
PM7_COSMO_Volue_cubic_ang	718.56
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-7.7345
PM7_Electronigativity_ev	7.7345
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	7.8786369353351775
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-docos-11-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C29H55NO4/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/h14-15,27H,5-13,16-26H2,1-4H3/p+1/fC29H56NO4/h31H/q+1
InChI_3D	1S/C29H55NO4/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/h14-15,27H,5-13,16-26H2,1-4H3/p+1/b15-14+/t27-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,17,21,25,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,28,29,3,4,30,31,33,32,34/E:(2,3,4)(31,32)/F:5,6,7,8,13,17,21,25,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,28,29,3,4,30,33,31,32,34/E:(2,3,4)/CRV:30+1,32-1/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s25;;s11s28;s6s7s8s28;d3;d4;s3;s4s29;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;s27;s28;s28;s29;s33;/rC:;-.5,-.866,0;-7.9282,-1.2679,0;-7.1962,.4641,0;4.5,-9.5263,0;-10.4282,3.0622,0;-10.7942,1.6962,0;-9.0622,2.6962,0;-.5,.866,0;0,-1.7321,0;-8.4282,-.4019,0;-6.3301,.9641,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-5.4641,1.4641,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-4.5981,1.9641,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3.7321,2.4641,0;2.5,-6.0622,0;-2.866,2.9641,0;2,-5.1962,0;-9.4282,1.3301,0;-8.9282,.4641,0;-9.9282,2.1962,0;-6.9282,-1.2679,0;-7.1962,-.5359,0;-8.4282,-2.134,0;-8.0622,.9641,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-9.9952,3.3122,0;-10.8612,2.8122,0;-10.6782,3.4952,0;-11.0442,2.1292,0;-10.5442,1.2631,0;-11.2272,1.4462,0;-8.8122,2.2631,0;-9.3122,3.1292,0;-8.6292,2.9462,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-7.9952,-.1519,0;-8.8612,-.6519,0;-6.0801,.5311,0;-6.5801,1.3971,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-5.7141,1.8971,0;-5.2141,1.0311,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-4.8481,2.3971,0;-4.3481,1.5311,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.25,3.8971,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-3.9821,2.8971,0;-3.4821,2.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.616,2.5311,0;-3.116,3.3971,0;2.433,-4.9462,0;1.567,-5.4462,0;-8.9952,1.5801,0;-9.8612,1.0801,0;-9.3612,.2141,0;-8.1782,-2.567,0;
Duplicates	ChEBI190642_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190642_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190642_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190642_s0.sdf