CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190224_s0 (104322)

Formula C₄₃H₈₀NO₈P

MW 770.08

InChIKey CCDOGHPPPHKSTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 41

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 11.46

logP 11.7421

PSA 118.17

MR 224.333

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.54476

PM7_Total_Energy_ev -9089.12085

PM7_Electronic_Energy_ev -124053.04957

PM7_Dipole_Debye 21.89873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.694

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 710.62

PM7_COSMO_Volue_cubic_ang 1136.95

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 7.694

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 2.8079308288610614

OPENEYE_Name [(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,41H,6-13,18-19,22-40H2,1-5H3

InChI_3D 1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,41H,6-13,18-19,22-40H2,1-5H3/p+1/b16-14-,17-15-,21-20-/t41-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,21,22,29,30,23,25,15,17,3,5,1,6,14,18,2,4,16,24,31,26,35,32,38,36,37,33,34,27,28,19,20,39,40,41,42,43,7,8,44,46,47,45,48,49,51,52,50,53/E:(3,4,5)(47,48)/CRV:44+1,47-1/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21s23;s22s25;s24;s26;s27;s28;s31;s32s33;s34;s35s37;;s39;;;s41s42;s11s12s13s39;;d7;d8;;s7s41;s8s43;s40;s42;s45d48s51s52;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;s41;s42;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,12.732,0;11.866,12.232,0;11.866,4.232,0;9.5,2.5981,0;2,-5.1962,0;11,17.732,0;11,-6.268,0;12,-5.268,0;10,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,13.732,0;11.866,11.232,0;11.866,5.232,0;8.5,2.5981,0;1.5,-4.3301,0;11,16.732,0;.5,-2.5981,0;1.5,2.5981,0;11,14.732,0;11.866,10.232,0;11.866,6.232,0;7.5,2.5981,0;1,-3.4641,0;11,15.732,0;2.5,2.5981,0;11.866,9.232,0;11.866,7.232,0;6.5,2.5981,0;3.5,2.5981,0;11.866,8.232,0;5.5,2.5981,0;4.5,2.5981,0;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;10.567,12.482,0;12.299,12.482,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.5,17.732,0;10.5,17.732,0;11,18.232,0;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;11.5,13.732,0;10.5,13.732,0;11.366,11.232,0;12.366,11.232,0;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;10.5,16.732,0;11.5,16.732,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;11.5,14.732,0;10.5,14.732,0;11.366,10.232,0;12.366,10.232,0;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;10.5,15.732,0;11.5,15.732,0;2.5,3.0981,0;2.5,2.0981,0;11.366,9.232,0;12.366,9.232,0;12.366,7.232,0;11.366,7.232,0;6.5,2.0981,0;6.5,3.0981,0;3.5,3.0981,0;3.5,2.0981,0;11.366,8.232,0;12.366,8.232,0;5.5,2.0981,0;5.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;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 ChEBI190224_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190224_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190224_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190224_s0.sdf

Formula	C₄₃H₈₀NO₈P
MW	770.08
InChIKey	CCDOGHPPPHKSTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	41
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	11.46
logP	11.7421
PSA	118.17
MR	224.333
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.54476
PM7_Total_Energy_ev	-9089.12085
PM7_Electronic_Energy_ev	-124053.04957
PM7_Dipole_Debye	21.89873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.694
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	710.62
PM7_COSMO_Volue_cubic_ang	1136.95
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	7.694
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	2.8079308288610614
OPENEYE_Name	[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,41H,6-13,18-19,22-40H2,1-5H3
InChI_3D	1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,41H,6-13,18-19,22-40H2,1-5H3/p+1/b16-14-,17-15-,21-20-/t41-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,21,22,29,30,23,25,15,17,3,5,1,6,14,18,2,4,16,24,31,26,35,32,38,36,37,33,34,27,28,19,20,39,40,41,42,43,7,8,44,46,47,45,48,49,51,52,50,53/E:(3,4,5)(47,48)/CRV:44+1,47-1/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21s23;s22s25;s24;s26;s27;s28;s31;s32s33;s34;s35s37;;s39;;;s41s42;s11s12s13s39;;d7;d8;;s7s41;s8s43;s40;s42;s45d48s51s52;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;s41;s42;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,12.732,0;11.866,12.232,0;11.866,4.232,0;9.5,2.5981,0;2,-5.1962,0;11,17.732,0;11,-6.268,0;12,-5.268,0;10,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,13.732,0;11.866,11.232,0;11.866,5.232,0;8.5,2.5981,0;1.5,-4.3301,0;11,16.732,0;.5,-2.5981,0;1.5,2.5981,0;11,14.732,0;11.866,10.232,0;11.866,6.232,0;7.5,2.5981,0;1,-3.4641,0;11,15.732,0;2.5,2.5981,0;11.866,9.232,0;11.866,7.232,0;6.5,2.5981,0;3.5,2.5981,0;11.866,8.232,0;5.5,2.5981,0;4.5,2.5981,0;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;10.567,12.482,0;12.299,12.482,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.5,17.732,0;10.5,17.732,0;11,18.232,0;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;11.5,13.732,0;10.5,13.732,0;11.366,11.232,0;12.366,11.232,0;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;10.5,16.732,0;11.5,16.732,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;11.5,14.732,0;10.5,14.732,0;11.366,10.232,0;12.366,10.232,0;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;10.5,15.732,0;11.5,15.732,0;2.5,3.0981,0;2.5,2.0981,0;11.366,9.232,0;12.366,9.232,0;12.366,7.232,0;11.366,7.232,0;6.5,2.0981,0;6.5,3.0981,0;3.5,3.0981,0;3.5,2.0981,0;11.366,8.232,0;12.366,8.232,0;5.5,2.0981,0;5.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;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	ChEBI190224_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190224_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190224_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190224_s0.sdf