CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191305_s0 (105143)

Formula C₄₀H₇₂NO₈P

MW 725.98

InChIKey SZQBOFQJPDNGHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.73

logP 10.3478

PSA 118.17

MR 209.438

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.55429

PM7_Total_Energy_ev -8611.79538

PM7_Electronic_Energy_ev -104172.14638

PM7_Dipole_Debye 16.72744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 749.86

PM7_COSMO_Volue_cubic_ang 1005.73

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.7364864864864864

OPENEYE_Name [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,23,25,38H,6-7,9,11-13,15,17-18,21-22,24,26-37H2,1-5H3

InChI_3D 1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,23,25,38H,6-7,9,11-13,15,17-18,21-22,24,26-37H2,1-5H3/p+1/b10-8-,16-14-,20-19-,25-23-/t38-/m1/s1

AuxInfo 1/0/N:11,12,13,14,15,19,23,7,27,5,29,17,31,3,33,1,35,16,2,4,18,34,6,32,8,30,20,28,24,25,26,21,22,36,37,38,39,40,9,10,41,43,44,42,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:41+1,44-1/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s13s14s15s36;;d9;d10;;s9s38;s10s40;s37;s39;s42d45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s36;s37;s37;s38;s38;s39;s39;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,18.0981,0;8.5,-5.4019,0;9.5,-4.4019,0;7.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,17.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,16.0981,0;9.366,8.0981,0;9.366,15.0981,0;9.366,9.0981,0;9.366,14.0981,0;9.366,10.0981,0;9.366,13.0981,0;9.366,11.0981,0;9.366,12.0981,0;8.5,-3.4019,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;8.5,-4.4019,0;7.5,-.4019,0;10.2321,4.5981,0;7.5,4.3301,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,18.0981,0;8.866,18.0981,0;9.366,18.5981,0;8,-5.4019,0;9,-5.4019,0;8.5,-5.9019,0;9.5,-4.9019,0;9.5,-3.9019,0;10,-4.4019,0;7.5,-3.9019,0;7.5,-4.9019,0;7,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,17.0981,0;9.866,17.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,16.0981,0;9.866,16.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,15.0981,0;9.866,15.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,12.0981,0;9.866,12.0981,0;8,-3.4019,0;9,-3.4019,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;

Duplicates ChEBI191305_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191305_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191305_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191305_s0.sdf

Formula	C₄₀H₇₂NO₈P
MW	725.98
InChIKey	SZQBOFQJPDNGHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.73
logP	10.3478
PSA	118.17
MR	209.438
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.55429
PM7_Total_Energy_ev	-8611.79538
PM7_Electronic_Energy_ev	-104172.14638
PM7_Dipole_Debye	16.72744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	749.86
PM7_COSMO_Volue_cubic_ang	1005.73
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.7364864864864864
OPENEYE_Name	[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,23,25,38H,6-7,9,11-13,15,17-18,21-22,24,26-37H2,1-5H3
InChI_3D	1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,23,25,38H,6-7,9,11-13,15,17-18,21-22,24,26-37H2,1-5H3/p+1/b10-8-,16-14-,20-19-,25-23-/t38-/m1/s1
AuxInfo	1/0/N:11,12,13,14,15,19,23,7,27,5,29,17,31,3,33,1,35,16,2,4,18,34,6,32,8,30,20,28,24,25,26,21,22,36,37,38,39,40,9,10,41,43,44,42,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:41+1,44-1/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s13s14s15s36;;d9;d10;;s9s38;s10s40;s37;s39;s42d45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s36;s37;s37;s38;s38;s39;s39;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,18.0981,0;8.5,-5.4019,0;9.5,-4.4019,0;7.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,17.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,16.0981,0;9.366,8.0981,0;9.366,15.0981,0;9.366,9.0981,0;9.366,14.0981,0;9.366,10.0981,0;9.366,13.0981,0;9.366,11.0981,0;9.366,12.0981,0;8.5,-3.4019,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;8.5,-4.4019,0;7.5,-.4019,0;10.2321,4.5981,0;7.5,4.3301,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,18.0981,0;8.866,18.0981,0;9.366,18.5981,0;8,-5.4019,0;9,-5.4019,0;8.5,-5.9019,0;9.5,-4.9019,0;9.5,-3.9019,0;10,-4.4019,0;7.5,-3.9019,0;7.5,-4.9019,0;7,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,17.0981,0;9.866,17.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,16.0981,0;9.866,16.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,15.0981,0;9.866,15.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,12.0981,0;9.866,12.0981,0;8,-3.4019,0;9,-3.4019,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;
Duplicates	ChEBI191305_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191305_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191305_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191305_s0.sdf