CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179031_s0 (95080)

Formula C₄₂H₈₀NO₈P

MW 758.07

InChIKey SIEUUJNENMOOMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 41

Unbranched_Chain 16

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 12.03

logP 11.576

PSA 118.17

MR 220

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.47172

PM7_Total_Energy_ev -8967.39178

PM7_Electronic_Energy_ev -114671.69382

PM7_Dipole_Debye 17.81352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.004

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 752.57

PM7_COSMO_Volue_cubic_ang 1068.13

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.004

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 2.5366219445953284

OPENEYE_Name [(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

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

InChI 1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,19,21,40H,6-12,14,16-18,20,22-39H2,1-5H3

InChI_3D 1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,19,21,40H,6-12,14,16-18,20,22-39H2,1-5H3/p+1/b15-13-,21-19-/t40-/m1/s1

AuxInfo 1/0/N:8,7,9,10,11,18,17,23,19,27,13,30,3,32,1,34,12,36,2,37,4,35,14,33,20,31,24,29,28,25,26,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;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;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.232,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,20.232,0;9,-6.268,0;10,-5.268,0;8,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.232,0;6.5,2.5981,0;1,-3.4641,0;9.866,19.232,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.232,0;5.5,2.5981,0;9.866,18.232,0;2.5,2.5981,0;9.866,7.232,0;4.5,2.5981,0;9.866,17.232,0;3.5,2.5981,0;9.866,8.232,0;9.866,16.232,0;9.866,9.232,0;9.866,15.232,0;9.866,10.232,0;9.866,14.232,0;9.866,11.232,0;9.866,13.232,0;9.866,12.232,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;8,-1.268,0;10.7321,3.732,0;8,3.4641,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,20.232,0;9.366,20.232,0;9.866,20.732,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;10,-5.768,0;10,-4.768,0;10.5,-5.268,0;8,-4.768,0;8,-5.768,0;7.5,-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;10.366,5.232,0;9.366,5.232,0;6.5,2.0981,0;6.5,3.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,19.232,0;10.366,19.232,0;.933,-2.3481,0;.067,-2.8481,0;1.5,3.0981,0;1.5,2.0981,0;10.366,6.232,0;9.366,6.232,0;5.5,2.0981,0;5.5,3.0981,0;9.366,18.232,0;10.366,18.232,0;2.5,3.0981,0;2.5,2.0981,0;10.366,7.232,0;9.366,7.232,0;4.5,2.0981,0;4.5,3.0981,0;9.366,17.232,0;10.366,17.232,0;3.5,3.0981,0;3.5,2.0981,0;10.366,8.232,0;9.366,8.232,0;9.366,16.232,0;10.366,16.232,0;10.366,9.232,0;9.366,9.232,0;9.366,15.232,0;10.366,15.232,0;10.366,10.232,0;9.366,10.232,0;9.366,14.232,0;10.366,14.232,0;10.366,11.232,0;9.366,11.232,0;9.366,13.232,0;10.366,13.232,0;10.366,12.232,0;9.366,12.232,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;

Duplicates ChEBI179031_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179031_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179031_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179031_s0.sdf

Formula	C₄₂H₈₀NO₈P
MW	758.07
InChIKey	SIEUUJNENMOOMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	41
Unbranched_Chain	16
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	12.03
logP	11.576
PSA	118.17
MR	220
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.47172
PM7_Total_Energy_ev	-8967.39178
PM7_Electronic_Energy_ev	-114671.69382
PM7_Dipole_Debye	17.81352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.004
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	752.57
PM7_COSMO_Volue_cubic_ang	1068.13
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.004
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	2.5366219445953284
OPENEYE_Name	[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,19,21,40H,6-12,14,16-18,20,22-39H2,1-5H3
InChI_3D	1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,19,21,40H,6-12,14,16-18,20,22-39H2,1-5H3/p+1/b15-13-,21-19-/t40-/m1/s1
AuxInfo	1/0/N:8,7,9,10,11,18,17,23,19,27,13,30,3,32,1,34,12,36,2,37,4,35,14,33,20,31,24,29,28,25,26,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;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;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.232,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,20.232,0;9,-6.268,0;10,-5.268,0;8,-5.268,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.232,0;6.5,2.5981,0;1,-3.4641,0;9.866,19.232,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.232,0;5.5,2.5981,0;9.866,18.232,0;2.5,2.5981,0;9.866,7.232,0;4.5,2.5981,0;9.866,17.232,0;3.5,2.5981,0;9.866,8.232,0;9.866,16.232,0;9.866,9.232,0;9.866,15.232,0;9.866,10.232,0;9.866,14.232,0;9.866,11.232,0;9.866,13.232,0;9.866,12.232,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;8,-1.268,0;10.7321,3.732,0;8,3.4641,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,20.232,0;9.366,20.232,0;9.866,20.732,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;10,-5.768,0;10,-4.768,0;10.5,-5.268,0;8,-4.768,0;8,-5.768,0;7.5,-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;10.366,5.232,0;9.366,5.232,0;6.5,2.0981,0;6.5,3.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,19.232,0;10.366,19.232,0;.933,-2.3481,0;.067,-2.8481,0;1.5,3.0981,0;1.5,2.0981,0;10.366,6.232,0;9.366,6.232,0;5.5,2.0981,0;5.5,3.0981,0;9.366,18.232,0;10.366,18.232,0;2.5,3.0981,0;2.5,2.0981,0;10.366,7.232,0;9.366,7.232,0;4.5,2.0981,0;4.5,3.0981,0;9.366,17.232,0;10.366,17.232,0;3.5,3.0981,0;3.5,2.0981,0;10.366,8.232,0;9.366,8.232,0;9.366,16.232,0;10.366,16.232,0;10.366,9.232,0;9.366,9.232,0;9.366,15.232,0;10.366,15.232,0;10.366,10.232,0;9.366,10.232,0;9.366,14.232,0;10.366,14.232,0;10.366,11.232,0;9.366,11.232,0;9.366,13.232,0;10.366,13.232,0;10.366,12.232,0;9.366,12.232,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;
Duplicates	ChEBI179031_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179031_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179031_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179031_s0.sdf