CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188024_s0 (102384)

Formula C₂₉H₅₈NO₈P

MW 579.75

InChIKey ZSEVSMVTTKNKHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 30

Unbranched_Chain 18

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 7.46

logP 6.9527

PSA 118.17

MR 158.457

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.78863

PM7_Total_Energy_ev -7073.52084

PM7_Electronic_Energy_ev -79810.70068

PM7_Dipole_Debye 15.50245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 558.57

PM7_COSMO_Volue_cubic_ang 803.48

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.1475

PM7_Electronigativity_ev 4.1475

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.2424398709425106

OPENEYE_Name [(2~{R})-2-acetoxy-3-nonadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(C)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-28(38-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3

InChI_3D 1S/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-28(38-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1

AuxInfo 1/0/N:4,3,5,6,7,9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,8,25,26,27,28,1,29,2,30,32,33,31,34,35,37,38,36,39/E:(3,4,5)(33,34)/CRV:30+1,33-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s5s6s7s25;;d1;d2;;s2s27;s1s29;s26;s28;s31d34s37s38;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;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;/rC:;-4,1.7321,0;-.5,-.866,0;-22,1.732,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-5,1.7321,0;-21,1.732,0;-6,1.7321,0;-20,1.732,0;-7,1.7321,0;-19,1.732,0;-8,1.7321,0;-18,1.732,0;-9,1.732,0;-17,1.732,0;-10,1.732,0;-16,1.732,0;-11,1.732,0;-15,1.732,0;-12,1.732,0;-14,1.732,0;-13,1.732,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;-3.5,2.5981,0;.5,2.866,0;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-22,1.232,0;-22,2.232,0;-22.5,1.732,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-5,2.2321,0;-5,1.2321,0;-21,1.232,0;-21,2.232,0;-6,2.2321,0;-6,1.2321,0;-20,1.232,0;-20,2.232,0;-7,2.2321,0;-7,1.2321,0;-19,1.232,0;-19,2.232,0;-8,2.232,0;-8,1.2321,0;-18,1.232,0;-18,2.232,0;-9,2.232,0;-9,1.232,0;-17,1.232,0;-17,2.232,0;-10,2.232,0;-10,1.232,0;-16,1.232,0;-16,2.232,0;-11,2.232,0;-11,1.232,0;-15,1.232,0;-15,2.232,0;-12,2.232,0;-12,1.232,0;-14,1.232,0;-14,2.232,0;-13,2.232,0;-13,1.232,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;

Duplicates ChEBI188024_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188024_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188024_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188024_s0.sdf

Formula	C₂₉H₅₈NO₈P
MW	579.75
InChIKey	ZSEVSMVTTKNKHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	30
Unbranched_Chain	18
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	7.46
logP	6.9527
PSA	118.17
MR	158.457
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.78863
PM7_Total_Energy_ev	-7073.52084
PM7_Electronic_Energy_ev	-79810.70068
PM7_Dipole_Debye	15.50245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	558.57
PM7_COSMO_Volue_cubic_ang	803.48
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.1475
PM7_Electronigativity_ev	4.1475
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.2424398709425106
OPENEYE_Name	[(2~{R})-2-acetoxy-3-nonadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-28(38-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3
InChI_3D	1S/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-28(38-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1
AuxInfo	1/0/N:4,3,5,6,7,9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,8,25,26,27,28,1,29,2,30,32,33,31,34,35,37,38,36,39/E:(3,4,5)(33,34)/CRV:30+1,33-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s5s6s7s25;;d1;d2;;s2s27;s1s29;s26;s28;s31d34s37s38;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;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;/rC:;-4,1.7321,0;-.5,-.866,0;-22,1.732,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-5,1.7321,0;-21,1.732,0;-6,1.7321,0;-20,1.732,0;-7,1.7321,0;-19,1.732,0;-8,1.7321,0;-18,1.732,0;-9,1.732,0;-17,1.732,0;-10,1.732,0;-16,1.732,0;-11,1.732,0;-15,1.732,0;-12,1.732,0;-14,1.732,0;-13,1.732,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;-3.5,2.5981,0;.5,2.866,0;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-22,1.232,0;-22,2.232,0;-22.5,1.732,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-5,2.2321,0;-5,1.2321,0;-21,1.232,0;-21,2.232,0;-6,2.2321,0;-6,1.2321,0;-20,1.232,0;-20,2.232,0;-7,2.2321,0;-7,1.2321,0;-19,1.232,0;-19,2.232,0;-8,2.232,0;-8,1.2321,0;-18,1.232,0;-18,2.232,0;-9,2.232,0;-9,1.232,0;-17,1.232,0;-17,2.232,0;-10,2.232,0;-10,1.232,0;-16,1.232,0;-16,2.232,0;-11,2.232,0;-11,1.232,0;-15,1.232,0;-15,2.232,0;-12,2.232,0;-12,1.232,0;-14,1.232,0;-14,2.232,0;-13,2.232,0;-13,1.232,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;
Duplicates	ChEBI188024_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188024_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188024_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188024_s0.sdf