CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187236_s0_p7 (101675)

Formula C₂₂H₄₈NO₇P

MW 469.6

InChIKey VWJBLSDBQLCHGA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 25

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.7015

PSA 131.9

MR 127.16

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.0596

PM7_Total_Energy_ev -5781.69383

PM7_Electronic_Energy_ev -51319.14395

PM7_Dipole_Debye 8.1263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 529.09

PM7_COSMO_Volue_cubic_ang 611.71

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 2.0710783148441627

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S},13~{R})-2-methoxy-13-methyl-pentadecoxy]propyl] phosphate

SMILES CCC(C)CCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC

Canonical_SMILES CO[C@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)CCCCCCCCCC[C@@H](CC)C

InChI 1/C22H48NO7P/c1-4-20(2)13-11-9-7-5-6-8-10-12-14-22(27-3)19-28-17-21(24)18-30-31(25,26)29-16-15-23/h20-22,24H,4-19,23H2,1-3H3,(H,25,26)/f/h23H

InChI_3D 1S/C22H48NO7P/c1-4-20(2)13-11-9-7-5-6-8-10-12-14-22(27-3)19-28-17-21(24)18-30-31(25,26)29-16-15-23/h20-22,24H,4-19,23H2,1-3H3,(H,25,26)/p+1/t20-,21-,22+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,22,21,23,25,24,26,27,28,29,30,31/E:(25,26)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;s15;;;;s2s4s13;s14s17;s18s19;s15;;s22;;s3s21;s17s18;s16;s19;d24s26s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;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;s21;s22;s23;s23;s25;s23;/rC:;2,-1,0;7,4,0;1,0,0;7,0,0;8,0,0;6,0,0;9,0,0;5,0,0;9,1,0;4,0,0;9,2,0;3,0,0;9,3,0;9,14,0;9,13,0;9,5,0;9,7,0;9,9,0;2,0,0;9,4,0;9,8,0;9,15,0;8,11,0;8,8,0;10,11,0;8,4,0;9,6,0;9,12,0;9,10,0;9,11,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;7,3.5,0;7,4.5,0;6.5,4,0;1,.5,0;1,-.5,0;7,-.5,0;7,.5,0;8,.5,0;8,-.5,0;6,-.5,0;6,.5,0;9.5,0,0;9,-.5,0;5,-.5,0;5,.5,0;8.5,1,0;9.5,1,0;4,-.5,0;4,.5,0;8.5,2,0;9.5,2,0;3,-.5,0;3,.5,0;8.5,3,0;9.5,3,0;8.5,14,0;9.5,14,0;9.5,13,0;8.5,13,0;8.5,5,0;9.5,5,0;9.5,7,0;8.5,7,0;8.5,9,0;9.5,9,0;2,.5,0;9.5,4,0;9.5,8,0;8.5,15,0;9.5,15,0;7.75,7.567,0;9,15.5,0;

Duplicates ChEBI187236_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187236_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187236_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187236_s0_p7.sdf

Formula	C₂₂H₄₈NO₇P
MW	469.6
InChIKey	VWJBLSDBQLCHGA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	25
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.7015
PSA	131.9
MR	127.16
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.0596
PM7_Total_Energy_ev	-5781.69383
PM7_Electronic_Energy_ev	-51319.14395
PM7_Dipole_Debye	8.1263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	529.09
PM7_COSMO_Volue_cubic_ang	611.71
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	2.0710783148441627
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S},13~{R})-2-methoxy-13-methyl-pentadecoxy]propyl] phosphate
SMILES	CCC(C)CCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC
Canonical_SMILES	CO[C@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)CCCCCCCCCC[C@@H](CC)C
InChI	1/C22H48NO7P/c1-4-20(2)13-11-9-7-5-6-8-10-12-14-22(27-3)19-28-17-21(24)18-30-31(25,26)29-16-15-23/h20-22,24H,4-19,23H2,1-3H3,(H,25,26)/f/h23H
InChI_3D	1S/C22H48NO7P/c1-4-20(2)13-11-9-7-5-6-8-10-12-14-22(27-3)19-28-17-21(24)18-30-31(25,26)29-16-15-23/h20-22,24H,4-19,23H2,1-3H3,(H,25,26)/p+1/t20-,21-,22+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,22,21,23,25,24,26,27,28,29,30,31/E:(25,26)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;s15;;;;s2s4s13;s14s17;s18s19;s15;;s22;;s3s21;s17s18;s16;s19;d24s26s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;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;s21;s22;s23;s23;s25;s23;/rC:;2,-1,0;7,4,0;1,0,0;7,0,0;8,0,0;6,0,0;9,0,0;5,0,0;9,1,0;4,0,0;9,2,0;3,0,0;9,3,0;9,14,0;9,13,0;9,5,0;9,7,0;9,9,0;2,0,0;9,4,0;9,8,0;9,15,0;8,11,0;8,8,0;10,11,0;8,4,0;9,6,0;9,12,0;9,10,0;9,11,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;7,3.5,0;7,4.5,0;6.5,4,0;1,.5,0;1,-.5,0;7,-.5,0;7,.5,0;8,.5,0;8,-.5,0;6,-.5,0;6,.5,0;9.5,0,0;9,-.5,0;5,-.5,0;5,.5,0;8.5,1,0;9.5,1,0;4,-.5,0;4,.5,0;8.5,2,0;9.5,2,0;3,-.5,0;3,.5,0;8.5,3,0;9.5,3,0;8.5,14,0;9.5,14,0;9.5,13,0;8.5,13,0;8.5,5,0;9.5,5,0;9.5,7,0;8.5,7,0;8.5,9,0;9.5,9,0;2,.5,0;9.5,4,0;9.5,8,0;8.5,15,0;9.5,15,0;7.75,7.567,0;9,15.5,0;
Duplicates	ChEBI187236_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187236_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187236_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187236_s0_p7.sdf