CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187082_s0 (101532)

Formula C₃₆H₆₆NO₁₁P

MW 719.89

InChIKey XWKBYMQTSGGZLW-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.63

logP 7.7031

PSA 172.54

MR 193.604

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.64273

PM7_Total_Energy_ev -8927.02655

PM7_Electronic_Energy_ev -110311.00492

PM7_Dipole_Debye 18.27757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -2.006

PM7_COSMO_Area_square_ang 644.12

PM7_COSMO_Volue_cubic_ang 979

PM7_Electron_Affinity_ev 2.006

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 5.992

PM7_Global_Hardness_ev 2.996

PM7_Global_Softness_ev 0.33377837116154874

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.749

PM7_Electrophilicity_ev 4.175568090787717

OPENEYE_Name [(2~{R})-2-[(~{E})-11-carboxy-9-oxo-undec-10-enoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/f/h39H

InChI_3D 1S/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/p+1/b27-26+/t33-/m1/s1

AuxInfo 1/2/N:7,8,9,10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,1,2,32,33,34,35,3,36,4,5,6,37,39,40,44,41,42,38,43,45,47,48,46,49/E:(2,3,4)(39,40)(43,44)/F:7,8,9,10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,1,2,32,33,34,35,3,36,4,5,6,37,39,44,40,41,42,38,43,45,47,48,46,49/E:(2,3,4)(43,44)/CRV:37+1,43-1/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29s30;;s32;;;s34s35;s8s9s10s32;;d3;d4;d5;d6;;s4;s5s34;s6s36;s33;s35;s38d43s47s48;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s44;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10.866,-15.768,0;-10,9.732,0;-11,8.732,0;-9,8.732,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10.866,-14.768,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10.866,-13.768,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10.866,-12.768,0;-4.5,.866,0;-10.866,-4.768,0;-10.866,-11.768,0;-10.866,-5.768,0;-10.866,-10.768,0;-10.866,-6.768,0;-10.866,-9.768,0;-10.866,-7.768,0;-10.866,-8.768,0;-10,7.732,0;-10,6.732,0;-10,.732,0;-10,2.732,0;-10,1.732,0;-10,8.732,0;-9,4.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-11,4.732,0;-.5,-2.5981,0;-10,-.268,0;-9,1.732,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.366,-15.768,0;-10.366,-15.768,0;-10.866,-16.268,0;-9.5,9.732,0;-10.5,9.732,0;-10,10.232,0;-11,9.232,0;-11,8.232,0;-11.5,8.732,0;-9,8.232,0;-9,9.232,0;-8.5,8.732,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-10.366,-14.768,0;-11.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-10.366,-13.768,0;-11.366,-13.768,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-10.366,-12.768,0;-11.366,-12.768,0;-4.5,1.366,0;-4.5,.366,0;-11.366,-4.768,0;-10.366,-4.768,0;-10.366,-11.768,0;-11.366,-11.768,0;-11.366,-5.768,0;-10.366,-5.768,0;-10.366,-10.768,0;-11.366,-10.768,0;-11.366,-6.768,0;-10.366,-6.768,0;-10.366,-9.768,0;-11.366,-9.768,0;-11.366,-7.768,0;-10.366,-7.768,0;-10.366,-8.768,0;-11.366,-8.768,0;-9.5,7.732,0;-10.5,7.732,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-.25,-3.0311,0;

Duplicates ChEBI187082_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187082_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187082_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187082_s0.sdf

Formula	C₃₆H₆₆NO₁₁P
MW	719.89
InChIKey	XWKBYMQTSGGZLW-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.63
logP	7.7031
PSA	172.54
MR	193.604
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.64273
PM7_Total_Energy_ev	-8927.02655
PM7_Electronic_Energy_ev	-110311.00492
PM7_Dipole_Debye	18.27757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-2.006
PM7_COSMO_Area_square_ang	644.12
PM7_COSMO_Volue_cubic_ang	979
PM7_Electron_Affinity_ev	2.006
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	5.992
PM7_Global_Hardness_ev	2.996
PM7_Global_Softness_ev	0.33377837116154874
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.749
PM7_Electrophilicity_ev	4.175568090787717
OPENEYE_Name	[(2~{R})-2-[(~{E})-11-carboxy-9-oxo-undec-10-enoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/f/h39H
InChI_3D	1S/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/p+1/b27-26+/t33-/m1/s1
AuxInfo	1/2/N:7,8,9,10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,1,2,32,33,34,35,3,36,4,5,6,37,39,40,44,41,42,38,43,45,47,48,46,49/E:(2,3,4)(39,40)(43,44)/F:7,8,9,10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,1,2,32,33,34,35,3,36,4,5,6,37,39,44,40,41,42,38,43,45,47,48,46,49/E:(2,3,4)(43,44)/CRV:37+1,43-1/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29s30;;s32;;;s34s35;s8s9s10s32;;d3;d4;d5;d6;;s4;s5s34;s6s36;s33;s35;s38d43s47s48;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s44;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10.866,-15.768,0;-10,9.732,0;-11,8.732,0;-9,8.732,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10.866,-14.768,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10.866,-13.768,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10.866,-12.768,0;-4.5,.866,0;-10.866,-4.768,0;-10.866,-11.768,0;-10.866,-5.768,0;-10.866,-10.768,0;-10.866,-6.768,0;-10.866,-9.768,0;-10.866,-7.768,0;-10.866,-8.768,0;-10,7.732,0;-10,6.732,0;-10,.732,0;-10,2.732,0;-10,1.732,0;-10,8.732,0;-9,4.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-11,4.732,0;-.5,-2.5981,0;-10,-.268,0;-9,1.732,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.366,-15.768,0;-10.366,-15.768,0;-10.866,-16.268,0;-9.5,9.732,0;-10.5,9.732,0;-10,10.232,0;-11,9.232,0;-11,8.232,0;-11.5,8.732,0;-9,8.232,0;-9,9.232,0;-8.5,8.732,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-10.366,-14.768,0;-11.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-10.366,-13.768,0;-11.366,-13.768,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-10.366,-12.768,0;-11.366,-12.768,0;-4.5,1.366,0;-4.5,.366,0;-11.366,-4.768,0;-10.366,-4.768,0;-10.366,-11.768,0;-11.366,-11.768,0;-11.366,-5.768,0;-10.366,-5.768,0;-10.366,-10.768,0;-11.366,-10.768,0;-11.366,-6.768,0;-10.366,-6.768,0;-10.366,-9.768,0;-11.366,-9.768,0;-11.366,-7.768,0;-10.366,-7.768,0;-10.366,-8.768,0;-11.366,-8.768,0;-9.5,7.732,0;-10.5,7.732,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-.25,-3.0311,0;
Duplicates	ChEBI187082_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187082_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187082_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187082_s0.sdf