CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183981_s0 (98721)

Formula C₂₆H₅₄NO₆PS

MW 539.75

InChIKey YPPZOKNKENLFTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 27

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 6.9724

PSA 117.17

MR 150.342

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.92306

PM7_Total_Energy_ev -6235.57357

PM7_Electronic_Energy_ev -56206.53116

PM7_Dipole_Debye 19.28042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 631.49

PM7_COSMO_Volue_cubic_ang 723.4

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 2.8743908430232556

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

SMILES C(=O)(C)SC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](SC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C26H54NO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(35-25(2)28)24-33-34(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3

InChI_3D 1S/C26H54NO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(35-25(2)28)24-33-34(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/p+1/t26-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,1,26,27,29,28,30,31,32,33,34,35/E:(3,4,5)(29,30)/CRV:27+1,29-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s20;s21;;;s24s25;s4s5s6s21;;d1;;s22s24;s23;s25;s28d30s32s33;s1s26;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;/rC:;-.5,-.866,0;-17.5,2.866,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-17.5,1.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;3.5,1.866,0;-4.5,.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;.5,2.866,0;-3.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-18,2.866,0;-17,2.866,0;-17.5,3.366,0;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;-17,1.866,0;-18,1.866,0;-17.5,.366,0;-18,.866,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,1.366,0;-11.5,.366,0;-10.5,.366,0;-10.5,1.366,0;-9.5,.366,0;-9.5,1.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;3.5,2.366,0;3.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;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 ChEBI183981_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183981_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183981_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183981_s0.sdf

Formula	C₂₆H₅₄NO₆PS
MW	539.75
InChIKey	YPPZOKNKENLFTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	27
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	6.9724
PSA	117.17
MR	150.342
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.92306
PM7_Total_Energy_ev	-6235.57357
PM7_Electronic_Energy_ev	-56206.53116
PM7_Dipole_Debye	19.28042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	631.49
PM7_COSMO_Volue_cubic_ang	723.4
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	2.8743908430232556
OPENEYE_Name	[(2~{R})-2-acetylsulfanyl-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)SC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](SC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C26H54NO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(35-25(2)28)24-33-34(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3
InChI_3D	1S/C26H54NO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(35-25(2)28)24-33-34(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/p+1/t26-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,1,26,27,29,28,30,31,32,33,34,35/E:(3,4,5)(29,30)/CRV:27+1,29-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s20;s21;;;s24s25;s4s5s6s21;;d1;;s22s24;s23;s25;s28d30s32s33;s1s26;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;/rC:;-.5,-.866,0;-17.5,2.866,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-17.5,1.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;3.5,1.866,0;-4.5,.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;.5,2.866,0;-3.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-18,2.866,0;-17,2.866,0;-17.5,3.366,0;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;-17,1.866,0;-18,1.866,0;-17.5,.366,0;-18,.866,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,1.366,0;-11.5,.366,0;-10.5,.366,0;-10.5,1.366,0;-9.5,.366,0;-9.5,1.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;3.5,2.366,0;3.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;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	ChEBI183981_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183981_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183981_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183981_s0.sdf