CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191321_s0 (105159)

Formula C₄₀H₇₁NO₁₀P

MW 756.98

InChIKey GRXQVLCZJYBDDD-FDDGTPNWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 125

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 41

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.59

logP 9.3409

PSA 183.11

MR 213.274

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -631.86033

PM7_Total_Energy_ev -9193.78553

PM7_Electronic_Energy_ev -115106.39087

PM7_Dipole_Debye 16.39266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.205

PM7_LUMO_Energy_ev 2.172

PM7_COSMO_Area_square_ang 739.45

PM7_COSMO_Volue_cubic_ang 1050.5

PM7_Electron_Affinity_ev -2.172

PM7_Ionization_Energy_ev 6.205

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -2.0165

PM7_Electronigativity_ev 2.0165

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 0.485409126178823

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H71NO10P/h41H/q-1

InChI_3D 1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,18-17-/t36-,37+/m1/s1

AuxInfo 1/1/N:10,11,14,18,5,22,3,26,12,29,1,31,2,33,13,35,4,6,34,15,32,19,30,23,28,27,24,25,20,21,16,17,37,38,36,40,39,8,9,7,41,45,46,42,44,43,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s8;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33s34;;;;s7s36;s37s38;s39;s7;;d7;d8;d9;;s8s37;s9s40;s36;s38;s43d47s50s51;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,-18.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-17.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-16.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-15.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-14.366,0;-13.366,-8.366,0;-13.366,-13.366,0;-13.366,-9.366,0;-13.366,-12.366,0;-13.366,-10.366,0;-13.366,-11.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-18.366,0;-12.866,-18.366,0;-13.366,-18.866,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-17.366,0;-13.866,-17.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-16.366,0;-13.866,-16.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-15.366,0;-13.866,-15.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-14.366,0;-13.866,-14.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-13.366,0;-13.866,-13.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-10.366,0;-12.866,-10.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;

Duplicates ChEBI191321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191321_s0.sdf

Formula	C₄₀H₇₁NO₁₀P
MW	756.98
InChIKey	GRXQVLCZJYBDDD-FDDGTPNWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	125
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	41
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.59
logP	9.3409
PSA	183.11
MR	213.274
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-631.86033
PM7_Total_Energy_ev	-9193.78553
PM7_Electronic_Energy_ev	-115106.39087
PM7_Dipole_Debye	16.39266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.205
PM7_LUMO_Energy_ev	2.172
PM7_COSMO_Area_square_ang	739.45
PM7_COSMO_Volue_cubic_ang	1050.5
PM7_Electron_Affinity_ev	-2.172
PM7_Ionization_Energy_ev	6.205
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-2.0165
PM7_Electronigativity_ev	2.0165
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	0.485409126178823
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H71NO10P/h41H/q-1
InChI_3D	1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,18-17-/t36-,37+/m1/s1
AuxInfo	1/1/N:10,11,14,18,5,22,3,26,12,29,1,31,2,33,13,35,4,6,34,15,32,19,30,23,28,27,24,25,20,21,16,17,37,38,36,40,39,8,9,7,41,45,46,42,44,43,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s8;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33s34;;;;s7s36;s37s38;s39;s7;;d7;d8;d9;;s8s37;s9s40;s36;s38;s43d47s50s51;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,-18.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-17.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-16.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-15.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-14.366,0;-13.366,-8.366,0;-13.366,-13.366,0;-13.366,-9.366,0;-13.366,-12.366,0;-13.366,-10.366,0;-13.366,-11.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-18.366,0;-12.866,-18.366,0;-13.366,-18.866,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-17.366,0;-13.866,-17.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-16.366,0;-13.866,-16.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-15.366,0;-13.866,-15.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-14.366,0;-13.866,-14.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-13.366,0;-13.866,-13.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-12.866,-12.366,0;-13.866,-12.366,0;-13.866,-10.366,0;-12.866,-10.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;
Duplicates	ChEBI191321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191321_s0.sdf