CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178748_s0 (94840)

Formula C₄₁H₇₈NO₈P

MW 744.04

InChIKey QHOURZDLKBFDGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 40

Unbranched_Chain 19

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 11.53

logP 11.1859

PSA 118.17

MR 215.193

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.53858

PM7_Total_Energy_ev -8817.15804

PM7_Electronic_Energy_ev -112612.80136

PM7_Dipole_Debye 20.23504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.613

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 718.2

PM7_COSMO_Volue_cubic_ang 1055.53

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 7.613

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 2.609198095868255

OPENEYE_Name [(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3

InChI_3D 1S/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3/p+1/b16-14-,20-19-/t39-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,36,12,2,4,14,20,25,29,34,33,30,31,26,27,21,22,15,16,37,38,39,40,41,5,6,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s31;s30;s32;s34s35;;s37;;;s39s40;s9s10s11s37;;d5;d6;;s5s39;s6s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s39;s40;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.232,0;9.5,2.5981,0;2,-5.1962,0;11.866,16.232,0;11,-6.268,0;12,-5.268,0;10,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.232,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,15.232,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.232,0;7.5,2.5981,0;1,-3.4641,0;11.866,14.232,0;2.5,2.5981,0;11.866,7.232,0;6.5,2.5981,0;11.866,13.232,0;3.5,2.5981,0;11.866,8.232,0;5.5,2.5981,0;11.866,12.232,0;4.5,2.5981,0;11.866,9.232,0;11.866,11.232,0;11.866,10.232,0;11,-4.268,0;11,-3.268,0;11,2.732,0;11,.732,0;11,1.732,0;11,-5.268,0;10,-1.268,0;12.7321,3.732,0;10,3.4641,0;12,-1.268,0;11,3.732,0;10,1.732,0;11,-2.268,0;11,-.268,0;11,-1.268,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,16.232,0;11.366,16.232,0;11.866,16.732,0;10.5,-6.268,0;11.5,-6.268,0;11,-6.768,0;12,-5.768,0;12,-4.768,0;12.5,-5.268,0;10,-4.768,0;10,-5.768,0;9.5,-5.268,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;12.366,5.232,0;11.366,5.232,0;8.5,2.0981,0;8.5,3.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,15.232,0;12.366,15.232,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;12.366,6.232,0;11.366,6.232,0;7.5,2.0981,0;7.5,3.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,14.232,0;12.366,14.232,0;2.5,3.0981,0;2.5,2.0981,0;12.366,7.232,0;11.366,7.232,0;6.5,2.0981,0;6.5,3.0981,0;11.366,13.232,0;12.366,13.232,0;3.5,3.0981,0;3.5,2.0981,0;12.366,8.232,0;11.366,8.232,0;5.5,2.0981,0;5.5,3.0981,0;11.366,12.232,0;12.366,12.232,0;4.5,3.0981,0;4.5,2.0981,0;12.366,9.232,0;11.366,9.232,0;11.366,11.232,0;12.366,11.232,0;12.366,10.232,0;11.366,10.232,0;10.5,-4.268,0;11.5,-4.268,0;11.5,-3.268,0;10.5,-3.268,0;11.5,2.732,0;10.5,2.732,0;10.5,.732,0;11.5,.732,0;11.5,1.732,0;

Duplicates ChEBI178748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178748_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178748_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178748_s0.sdf

Formula	C₄₁H₇₈NO₈P
MW	744.04
InChIKey	QHOURZDLKBFDGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	40
Unbranched_Chain	19
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	11.53
logP	11.1859
PSA	118.17
MR	215.193
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.53858
PM7_Total_Energy_ev	-8817.15804
PM7_Electronic_Energy_ev	-112612.80136
PM7_Dipole_Debye	20.23504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.613
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	718.2
PM7_COSMO_Volue_cubic_ang	1055.53
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	7.613
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	2.609198095868255
OPENEYE_Name	[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3
InChI_3D	1S/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3/p+1/b16-14-,20-19-/t39-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,36,12,2,4,14,20,25,29,34,33,30,31,26,27,21,22,15,16,37,38,39,40,41,5,6,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s31;s30;s32;s34s35;;s37;;;s39s40;s9s10s11s37;;d5;d6;;s5s39;s6s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s39;s40;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.232,0;9.5,2.5981,0;2,-5.1962,0;11.866,16.232,0;11,-6.268,0;12,-5.268,0;10,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.232,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,15.232,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.232,0;7.5,2.5981,0;1,-3.4641,0;11.866,14.232,0;2.5,2.5981,0;11.866,7.232,0;6.5,2.5981,0;11.866,13.232,0;3.5,2.5981,0;11.866,8.232,0;5.5,2.5981,0;11.866,12.232,0;4.5,2.5981,0;11.866,9.232,0;11.866,11.232,0;11.866,10.232,0;11,-4.268,0;11,-3.268,0;11,2.732,0;11,.732,0;11,1.732,0;11,-5.268,0;10,-1.268,0;12.7321,3.732,0;10,3.4641,0;12,-1.268,0;11,3.732,0;10,1.732,0;11,-2.268,0;11,-.268,0;11,-1.268,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,16.232,0;11.366,16.232,0;11.866,16.732,0;10.5,-6.268,0;11.5,-6.268,0;11,-6.768,0;12,-5.768,0;12,-4.768,0;12.5,-5.268,0;10,-4.768,0;10,-5.768,0;9.5,-5.268,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;12.366,5.232,0;11.366,5.232,0;8.5,2.0981,0;8.5,3.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,15.232,0;12.366,15.232,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;12.366,6.232,0;11.366,6.232,0;7.5,2.0981,0;7.5,3.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,14.232,0;12.366,14.232,0;2.5,3.0981,0;2.5,2.0981,0;12.366,7.232,0;11.366,7.232,0;6.5,2.0981,0;6.5,3.0981,0;11.366,13.232,0;12.366,13.232,0;3.5,3.0981,0;3.5,2.0981,0;12.366,8.232,0;11.366,8.232,0;5.5,2.0981,0;5.5,3.0981,0;11.366,12.232,0;12.366,12.232,0;4.5,3.0981,0;4.5,2.0981,0;12.366,9.232,0;11.366,9.232,0;11.366,11.232,0;12.366,11.232,0;12.366,10.232,0;11.366,10.232,0;10.5,-4.268,0;11.5,-4.268,0;11.5,-3.268,0;10.5,-3.268,0;11.5,2.732,0;10.5,2.732,0;10.5,.732,0;11.5,.732,0;11.5,1.732,0;
Duplicates	ChEBI178748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178748_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178748_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178748_s0.sdf