CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180864_s0 (96643)

Formula C₄₁H₇₆NO₈P

MW 742.03

InChIKey XECLFWWDBRCRPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 39

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 10.88

logP 10.9619

PSA 118.17

MR 214.719

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.00644

PM7_Total_Energy_ev -8789.30896

PM7_Electronic_Energy_ev -111029.53293

PM7_Dipole_Debye 15.53892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.234

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 764.82

PM7_COSMO_Volue_cubic_ang 1055.09

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.234

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 2.6485384921688344

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

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

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h14,16,20-21,24-25,39H,6-13,15,17-19,22-23,26-38H2,1-5H3

InChI_3D 1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h14,16,20-21,24-25,39H,6-13,15,17-19,22-23,26-38H2,1-5H3/p+1/b16-14-,21-20-,25-24-/t39-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,20,21,26,27,23,29,17,31,6,33,4,35,15,36,2,1,14,34,3,5,32,16,30,22,28,24,25,18,19,37,38,39,40,41,7,8,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s16;s17;s18s22;s19;s20s23;s21;s25;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s11s12s13s37;;d7;d8;;s7s39;s8s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s39;s40;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;4.5,2.5981,0;6.134,.2321,0;-.5,-6.0622,0;6.134,-13.768,0;15,1.7321,0;14,2.7321,0;14,.7321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3.5,2.5981,0;6.134,-.7679,0;-1,-5.1962,0;6.134,-12.768,0;1.5,2.5981,0;-2,-3.4641,0;2.5,2.5981,0;6.134,-1.7679,0;-1.5,-4.3301,0;6.134,-11.768,0;6.134,-2.7679,0;6.134,-10.768,0;6.134,-3.7679,0;6.134,-9.768,0;6.134,-4.7679,0;6.134,-8.768,0;6.134,-5.7679,0;6.134,-7.7679,0;6.134,-6.7679,0;13,1.7321,0;12,1.7321,0;6,1.7321,0;8,1.7321,0;7,1.7321,0;14,1.7321,0;10,.7321,0;5,3.4641,0;5.268,.7321,0;10,2.7321,0;5,1.7321,0;7,.7321,0;11,1.7321,0;9,1.7321,0;10,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;5.634,-13.768,0;6.634,-13.768,0;6.134,-14.268,0;15,1.2321,0;15,2.2321,0;15.5,1.7321,0;14.5,2.7321,0;13.5,2.7321,0;14,3.2321,0;13.5,.7321,0;14.5,.7321,0;14,.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3.5,3.0981,0;3.5,2.0981,0;5.634,-.7679,0;6.634,-.7679,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.634,-12.768,0;5.634,-12.768,0;1.5,3.0981,0;1.5,2.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;2.5,3.0981,0;2.5,2.0981,0;5.634,-1.7679,0;6.634,-1.7679,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.634,-11.768,0;5.634,-11.768,0;5.634,-2.7679,0;6.634,-2.7679,0;6.634,-10.768,0;5.634,-10.768,0;5.634,-3.7679,0;6.634,-3.7679,0;6.634,-9.768,0;5.634,-9.768,0;5.634,-4.7679,0;6.634,-4.7679,0;6.634,-8.768,0;5.634,-8.768,0;5.634,-5.7679,0;6.634,-5.7679,0;6.634,-7.7679,0;5.634,-7.7679,0;5.634,-6.7679,0;6.634,-6.7679,0;13,1.2321,0;13,2.2321,0;12,2.2321,0;12,1.2321,0;6,2.2321,0;6,1.2321,0;8,1.2321,0;8,2.232,0;7,2.2321,0;

Duplicates ChEBI180864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180864_s0.sdf

Formula	C₄₁H₇₆NO₈P
MW	742.03
InChIKey	XECLFWWDBRCRPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	39
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	10.88
logP	10.9619
PSA	118.17
MR	214.719
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.00644
PM7_Total_Energy_ev	-8789.30896
PM7_Electronic_Energy_ev	-111029.53293
PM7_Dipole_Debye	15.53892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.234
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	764.82
PM7_COSMO_Volue_cubic_ang	1055.09
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.234
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	2.6485384921688344
OPENEYE_Name	[(2~{R})-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-2-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h14,16,20-21,24-25,39H,6-13,15,17-19,22-23,26-38H2,1-5H3
InChI_3D	1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h14,16,20-21,24-25,39H,6-13,15,17-19,22-23,26-38H2,1-5H3/p+1/b16-14-,21-20-,25-24-/t39-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,20,21,26,27,23,29,17,31,6,33,4,35,15,36,2,1,14,34,3,5,32,16,30,22,28,24,25,18,19,37,38,39,40,41,7,8,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s16;s17;s18s22;s19;s20s23;s21;s25;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s11s12s13s37;;d7;d8;;s7s39;s8s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s39;s40;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;4.5,2.5981,0;6.134,.2321,0;-.5,-6.0622,0;6.134,-13.768,0;15,1.7321,0;14,2.7321,0;14,.7321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3.5,2.5981,0;6.134,-.7679,0;-1,-5.1962,0;6.134,-12.768,0;1.5,2.5981,0;-2,-3.4641,0;2.5,2.5981,0;6.134,-1.7679,0;-1.5,-4.3301,0;6.134,-11.768,0;6.134,-2.7679,0;6.134,-10.768,0;6.134,-3.7679,0;6.134,-9.768,0;6.134,-4.7679,0;6.134,-8.768,0;6.134,-5.7679,0;6.134,-7.7679,0;6.134,-6.7679,0;13,1.7321,0;12,1.7321,0;6,1.7321,0;8,1.7321,0;7,1.7321,0;14,1.7321,0;10,.7321,0;5,3.4641,0;5.268,.7321,0;10,2.7321,0;5,1.7321,0;7,.7321,0;11,1.7321,0;9,1.7321,0;10,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;5.634,-13.768,0;6.634,-13.768,0;6.134,-14.268,0;15,1.2321,0;15,2.2321,0;15.5,1.7321,0;14.5,2.7321,0;13.5,2.7321,0;14,3.2321,0;13.5,.7321,0;14.5,.7321,0;14,.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3.5,3.0981,0;3.5,2.0981,0;5.634,-.7679,0;6.634,-.7679,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.634,-12.768,0;5.634,-12.768,0;1.5,3.0981,0;1.5,2.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;2.5,3.0981,0;2.5,2.0981,0;5.634,-1.7679,0;6.634,-1.7679,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.634,-11.768,0;5.634,-11.768,0;5.634,-2.7679,0;6.634,-2.7679,0;6.634,-10.768,0;5.634,-10.768,0;5.634,-3.7679,0;6.634,-3.7679,0;6.634,-9.768,0;5.634,-9.768,0;5.634,-4.7679,0;6.634,-4.7679,0;6.634,-8.768,0;5.634,-8.768,0;5.634,-5.7679,0;6.634,-5.7679,0;6.634,-7.7679,0;5.634,-7.7679,0;5.634,-6.7679,0;6.634,-6.7679,0;13,1.2321,0;13,2.2321,0;12,2.2321,0;12,1.2321,0;6,2.2321,0;6,1.2321,0;8,1.2321,0;8,2.232,0;7,2.2321,0;
Duplicates	ChEBI180864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180864_s0.sdf