CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184130_s0 (98852)

Formula C₂₇H₅₆NO₇P

MW 537.72

InChIKey PMXZPEIQBWOTPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 29

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 7.2818

PSA 101.1

MR 149.032

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.69339

PM7_Total_Energy_ev -6504.13

PM7_Electronic_Energy_ev -58198.78491

PM7_Dipole_Debye 16.25956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 652.63

PM7_COSMO_Volue_cubic_ang 736.52

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 2.598157708049113

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

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

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

InChI 1/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(33-26-29)25-35-36(30,31)34-23-21-28(2,3)4/h26-27H,5-25H2,1-4H3

InChI_3D 1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(33-26-29)25-35-36(30,31)34-23-21-28(2,3)4/h26-27H,5-25H2,1-4H3/p+1/t27-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,27,28,30,29,31,33,32,34,35,36/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s3s4s5s22;;d1;;s1s27;s23s25;s24;s26;s29d31s34s35;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;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-1.5,-20.866,0;-1.5,7.134,0;-.5,6.134,0;-2.5,6.134,0;-1.5,-19.866,0;-1.5,-18.866,0;-1.5,-17.866,0;-1.5,-16.866,0;-1.5,-15.866,0;-1.5,-14.866,0;-1.5,-13.866,0;-1.5,-12.866,0;-1.5,-11.866,0;-1.5,-10.866,0;-1.5,-9.866,0;-1.5,-8.866,0;-1.5,-7.866,0;-1.5,-6.866,0;-1.5,-5.866,0;-1.5,-4.866,0;-1.5,5.134,0;-1.5,-3.866,0;-1.5,4.134,0;-1.5,-1.866,0;-1.5,.134,0;-1.5,-.866,0;-1.5,6.134,0;-.5,2.134,0;1,0,0;-2.5,2.134,0;-.5,-.866,0;-1.5,-2.866,0;-1.5,3.134,0;-1.5,1.134,0;-1.5,2.134,0;-.25,.433,0;-1,-20.866,0;-2,-20.866,0;-1.5,-21.366,0;-2,7.134,0;-1,7.134,0;-1.5,7.634,0;-.5,6.634,0;-.5,5.634,0;0,6.134,0;-2.5,5.634,0;-2.5,6.634,0;-3,6.134,0;-2,-19.866,0;-1,-19.866,0;-2,-18.866,0;-1,-18.866,0;-2,-17.866,0;-1,-17.866,0;-2,-16.866,0;-1,-16.866,0;-2,-15.866,0;-1,-15.866,0;-2,-14.866,0;-1,-14.866,0;-2,-13.866,0;-1,-13.866,0;-2,-12.866,0;-1,-12.866,0;-1,-11.866,0;-2,-11.866,0;-1,-10.866,0;-2,-10.866,0;-1,-9.866,0;-2,-9.866,0;-1,-8.866,0;-2,-8.866,0;-1,-7.866,0;-2,-7.866,0;-1,-6.866,0;-2,-6.866,0;-1,-5.866,0;-2,-5.866,0;-1,-4.866,0;-2,-4.866,0;-2,5.134,0;-1,5.134,0;-1,-3.866,0;-2,-3.866,0;-2,4.134,0;-1,4.134,0;-2,-1.866,0;-1,-1.866,0;-1,.134,0;-2,.134,0;-2,-.866,0;

Duplicates ChEBI184130_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184130_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184130_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184130_s0.sdf

Formula	C₂₇H₅₆NO₇P
MW	537.72
InChIKey	PMXZPEIQBWOTPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	29
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	7.2818
PSA	101.1
MR	149.032
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.69339
PM7_Total_Energy_ev	-6504.13
PM7_Electronic_Energy_ev	-58198.78491
PM7_Dipole_Debye	16.25956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	652.63
PM7_COSMO_Volue_cubic_ang	736.52
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	2.598157708049113
OPENEYE_Name	[(2~{R})-2-formyloxy-3-octadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC=O
InChI	1/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(33-26-29)25-35-36(30,31)34-23-21-28(2,3)4/h26-27H,5-25H2,1-4H3
InChI_3D	1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(33-26-29)25-35-36(30,31)34-23-21-28(2,3)4/h26-27H,5-25H2,1-4H3/p+1/t27-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,27,28,30,29,31,33,32,34,35,36/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s3s4s5s22;;d1;;s1s27;s23s25;s24;s26;s29d31s34s35;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;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-1.5,-20.866,0;-1.5,7.134,0;-.5,6.134,0;-2.5,6.134,0;-1.5,-19.866,0;-1.5,-18.866,0;-1.5,-17.866,0;-1.5,-16.866,0;-1.5,-15.866,0;-1.5,-14.866,0;-1.5,-13.866,0;-1.5,-12.866,0;-1.5,-11.866,0;-1.5,-10.866,0;-1.5,-9.866,0;-1.5,-8.866,0;-1.5,-7.866,0;-1.5,-6.866,0;-1.5,-5.866,0;-1.5,-4.866,0;-1.5,5.134,0;-1.5,-3.866,0;-1.5,4.134,0;-1.5,-1.866,0;-1.5,.134,0;-1.5,-.866,0;-1.5,6.134,0;-.5,2.134,0;1,0,0;-2.5,2.134,0;-.5,-.866,0;-1.5,-2.866,0;-1.5,3.134,0;-1.5,1.134,0;-1.5,2.134,0;-.25,.433,0;-1,-20.866,0;-2,-20.866,0;-1.5,-21.366,0;-2,7.134,0;-1,7.134,0;-1.5,7.634,0;-.5,6.634,0;-.5,5.634,0;0,6.134,0;-2.5,5.634,0;-2.5,6.634,0;-3,6.134,0;-2,-19.866,0;-1,-19.866,0;-2,-18.866,0;-1,-18.866,0;-2,-17.866,0;-1,-17.866,0;-2,-16.866,0;-1,-16.866,0;-2,-15.866,0;-1,-15.866,0;-2,-14.866,0;-1,-14.866,0;-2,-13.866,0;-1,-13.866,0;-2,-12.866,0;-1,-12.866,0;-1,-11.866,0;-2,-11.866,0;-1,-10.866,0;-2,-10.866,0;-1,-9.866,0;-2,-9.866,0;-1,-8.866,0;-2,-8.866,0;-1,-7.866,0;-2,-7.866,0;-1,-6.866,0;-2,-6.866,0;-1,-5.866,0;-2,-5.866,0;-1,-4.866,0;-2,-4.866,0;-2,5.134,0;-1,5.134,0;-1,-3.866,0;-2,-3.866,0;-2,4.134,0;-1,4.134,0;-2,-1.866,0;-1,-1.866,0;-1,.134,0;-2,.134,0;-2,-.866,0;
Duplicates	ChEBI184130_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184130_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184130_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184130_s0.sdf