CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180369_s0 (96225)

Formula C₂₃H₅₀NO₆P

MW 467.62

InChIKey WOWKCDPMCYGSCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.5589

PSA 84.03

MR 129.215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.05029

PM7_Total_Energy_ev -5635.50847

PM7_Electronic_Energy_ev -52223.19772

PM7_Dipole_Debye 16.79403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.892

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 528.96

PM7_COSMO_Volue_cubic_ang 644.67

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 7.892

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 2.6337490873350182

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

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

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

InChI 1/C23H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(27-5)22-30-31(25,26)29-20-18-24(2,3)4/h23H,6-22H2,1-5H3

InChI_3D 1S/C23H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(27-5)22-30-31(25,26)29-20-18-24(2,3)4/h23H,6-22H2,1-5H3/p+1/t23-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(2,3,4)(25,26)/CRV:24+1,25-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s17;s18;;;s21s22;s2s3s4s18;;;s5s23;s19s21;s20;s22;s25d26s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;/rC:;-20,4,0;-19,5,0;-19,3,0;-12,6,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-18,4,0;-9,4,0;-17,4,0;-11,4,0;-13,4,0;-12,4,0;-19,4,0;-15,3,0;-15,5,0;-12,5,0;-10,4,0;-16,4,0;-14,4,0;-15,4,0;.5,0,0;0,-.5,0;-.5,0,0;-20,4.5,0;-20.5,4,0;-20,3.5,0;-19.5,5,0;-18.5,5,0;-19,5.5,0;-18.5,3,0;-19.5,3,0;-19,2.5,0;-11.5,6,0;-12.5,6,0;-12,6.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-18,3.5,0;-18,4.5,0;-9,4.5,0;-9,3.5,0;-17,4.5,0;-17,3.5,0;-11,3.5,0;-11,4.5,0;-13,3.5,0;-13,4.5,0;-12,3.5,0;

Duplicates ChEBI180369_s0;ChEBI183174_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180369_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180369_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180369_s0.sdf

Formula	C₂₃H₅₀NO₆P
MW	467.62
InChIKey	WOWKCDPMCYGSCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.5589
PSA	84.03
MR	129.215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.05029
PM7_Total_Energy_ev	-5635.50847
PM7_Electronic_Energy_ev	-52223.19772
PM7_Dipole_Debye	16.79403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.892
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	528.96
PM7_COSMO_Volue_cubic_ang	644.67
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	7.892
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	2.6337490873350182
OPENEYE_Name	[(2~{R})-2-methoxy-3-tetradecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
Canonical_SMILES	CCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC
InChI	1/C23H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(27-5)22-30-31(25,26)29-20-18-24(2,3)4/h23H,6-22H2,1-5H3
InChI_3D	1S/C23H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(27-5)22-30-31(25,26)29-20-18-24(2,3)4/h23H,6-22H2,1-5H3/p+1/t23-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(2,3,4)(25,26)/CRV:24+1,25-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s17;s18;;;s21s22;s2s3s4s18;;;s5s23;s19s21;s20;s22;s25d26s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;/rC:;-20,4,0;-19,5,0;-19,3,0;-12,6,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-18,4,0;-9,4,0;-17,4,0;-11,4,0;-13,4,0;-12,4,0;-19,4,0;-15,3,0;-15,5,0;-12,5,0;-10,4,0;-16,4,0;-14,4,0;-15,4,0;.5,0,0;0,-.5,0;-.5,0,0;-20,4.5,0;-20.5,4,0;-20,3.5,0;-19.5,5,0;-18.5,5,0;-19,5.5,0;-18.5,3,0;-19.5,3,0;-19,2.5,0;-11.5,6,0;-12.5,6,0;-12,6.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-18,3.5,0;-18,4.5,0;-9,4.5,0;-9,3.5,0;-17,4.5,0;-17,3.5,0;-11,3.5,0;-11,4.5,0;-13,3.5,0;-13,4.5,0;-12,3.5,0;
Duplicates	ChEBI180369_s0;ChEBI183174_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180369_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180369_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180369_s0.sdf