CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190658_s0 (104590)

Formula C₃₁H₆₀NO₄

MW 510.82

InChIKey YOSHSFXLFYPEIS-UIOJEIFINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 28

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 9.02

logP 8.4572

PSA 63.6

MR 156.088

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.91165

PM7_Total_Energy_ev -5981.6203

PM7_Electronic_Energy_ev -67049.58832

PM7_Dipole_Debye 13.85583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 557.44

PM7_COSMO_Volue_cubic_ang 769.23

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -7.5265

PM7_Electronigativity_ev 7.5265

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 7.98424274136716

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

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

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

InChI 1/C31H59NO4/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/h16-17,29H,5-15,18-28H2,1-4H3/p+1/fC31H60NO4/h33H/q+1

InChI_3D 1S/C31H59NO4/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/h16-17,29H,5-15,18-28H2,1-4H3/p+1/b17-16+/t29-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,17,21,25,28,29,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,30,31,3,4,32,33,35,34,36/E:(2,3,4)(33,34)/F:5,6,7,8,13,17,21,25,28,29,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,30,31,3,4,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27s28;;s11s30;s6s7s8s30;d3;d4;s3;s4s31;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;s29;s30;s30;s31;s35;/rC:;-.5,-.866,0;-7.9282,-1.2679,0;-7.1962,.4641,0;5.5,-11.2583,0;-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;5,-10.3923,0;-1,1.7321,0;.5,-2.5981,0;-5.4641,1.4641,0;4.5,-9.5263,0;-1.5,2.5981,0;1,-3.4641,0;-4.5981,1.9641,0;4,-8.6603,0;-2,3.4641,0;1.5,-4.3301,0;-3.7321,2.4641,0;3.5,-7.7942,0;-2.866,2.9641,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;-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;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;-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;4.567,-10.6423,0;5.433,-10.1423,0;-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;4.067,-9.7763,0;4.933,-9.2763,0;-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;3.567,-8.9103,0;4.433,-8.4103,0;-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;3.067,-8.0442,0;3.933,-7.5442,0;-2.616,2.5311,0;-3.116,3.3971,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-8.9952,1.5801,0;-9.8612,1.0801,0;-9.3612,.2141,0;-8.1782,-2.567,0;

Duplicates ChEBI190658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190658_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190658_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190658_s0.sdf

Formula	C₃₁H₆₀NO₄
MW	510.82
InChIKey	YOSHSFXLFYPEIS-UIOJEIFINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	28
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	9.02
logP	8.4572
PSA	63.6
MR	156.088
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.91165
PM7_Total_Energy_ev	-5981.6203
PM7_Electronic_Energy_ev	-67049.58832
PM7_Dipole_Debye	13.85583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	557.44
PM7_COSMO_Volue_cubic_ang	769.23
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-7.5265
PM7_Electronigativity_ev	7.5265
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	7.98424274136716
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-tetracos-11-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCCCCCCCC)CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C31H59NO4/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/h16-17,29H,5-15,18-28H2,1-4H3/p+1/fC31H60NO4/h33H/q+1
InChI_3D	1S/C31H59NO4/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/h16-17,29H,5-15,18-28H2,1-4H3/p+1/b17-16+/t29-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,17,21,25,28,29,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,30,31,3,4,32,33,35,34,36/E:(2,3,4)(33,34)/F:5,6,7,8,13,17,21,25,28,29,27,23,19,15,10,2,1,9,14,18,22,26,24,20,16,12,11,30,31,3,4,32,35,33,34,36/E:(2,3,4)/CRV:32+1,34-1/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27s28;;s11s30;s6s7s8s30;d3;d4;s3;s4s31;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;s29;s30;s30;s31;s35;/rC:;-.5,-.866,0;-7.9282,-1.2679,0;-7.1962,.4641,0;5.5,-11.2583,0;-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;5,-10.3923,0;-1,1.7321,0;.5,-2.5981,0;-5.4641,1.4641,0;4.5,-9.5263,0;-1.5,2.5981,0;1,-3.4641,0;-4.5981,1.9641,0;4,-8.6603,0;-2,3.4641,0;1.5,-4.3301,0;-3.7321,2.4641,0;3.5,-7.7942,0;-2.866,2.9641,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;-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;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;-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;4.567,-10.6423,0;5.433,-10.1423,0;-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;4.067,-9.7763,0;4.933,-9.2763,0;-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;3.567,-8.9103,0;4.433,-8.4103,0;-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;3.067,-8.0442,0;3.933,-7.5442,0;-2.616,2.5311,0;-3.116,3.3971,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-8.9952,1.5801,0;-9.8612,1.0801,0;-9.3612,.2141,0;-8.1782,-2.567,0;
Duplicates	ChEBI190658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190658_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190658_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190658_s0.sdf