CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186265_s0_p7 (100811)

Formula C₂₂H₄₃NO₉P

MW 496.56

InChIKey POIRQEVHTJOJLK-YBDIARLJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 26

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 2.6847

PSA 169.2

MR 128.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.58906

PM7_Total_Energy_ev -6307.5762

PM7_Electronic_Energy_ev -58559.23573

PM7_Dipole_Debye 18.349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.274

PM7_LUMO_Energy_ev 2.811

PM7_COSMO_Area_square_ang 501.89

PM7_COSMO_Volue_cubic_ang 649.3

PM7_Electron_Affinity_ev -2.811

PM7_Ionization_Energy_ev 6.274

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -1.7315

PM7_Electronigativity_ev 1.7315

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 0.33000465052283984

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentadec-6-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCC(COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)OC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC

InChI 1/C22H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h10-11,19-21,24H,3-9,12-18,23H2,1-2H3,(H,25,26)(H,27,28)/p-1/fC22H43NO9P/h23H/q-1

InChI_3D 1S/C22H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h10-11,19-21,24H,3-9,12-18,23H2,1-2H3,(H,25,26)(H,27,28)/p+1/b11-10-/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:4,5,8,11,13,14,12,9,6,1,2,7,10,15,18,19,17,16,22,21,20,3,23,27,24,26,25,28,29,30,32,31,33/E:(25,26)(27,28)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12s13;s10;;;;;s3s16;s15s17;s18s19;s20;d3;;s3;s22;;s5s21;s17s18;s16;s19;d25s28s31s32;s1;s2;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;s21;s22;s23;s23;s27;s23;/rC:;-.5,-.866,0;-8.5,4.134,0;-4,6.9282,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-3.5,-.866,0;-9.5,3.134,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-9.5,4.134,0;-4.5,-.866,0;-8.5,-.866,0;-9.5,5.134,0;-8,3.268,0;-10.5,1.134,0;-8,5,0;-8.5,-1.866,0;-8.5,1.134,0;-4.5,-1.866,0;-6.5,-.866,0;-9.5,2.134,0;-9.5,.134,0;-9.5,1.134,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,-1.366,0;-3.5,-.366,0;-9,3.134,0;-10,3.134,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-10,-.866,0;-9.5,-1.366,0;-10,4.134,0;-4.5,-.366,0;-8.5,-.366,0;-10,5.134,0;-9,5.134,0;-8.067,-2.116,0;-9.5,5.634,0;

Duplicates ChEBI186265_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p7.sdf

Formula	C₂₂H₄₃NO₉P
MW	496.56
InChIKey	POIRQEVHTJOJLK-YBDIARLJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	26
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	2.6847
PSA	169.2
MR	128.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.58906
PM7_Total_Energy_ev	-6307.5762
PM7_Electronic_Energy_ev	-58559.23573
PM7_Dipole_Debye	18.349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.274
PM7_LUMO_Energy_ev	2.811
PM7_COSMO_Area_square_ang	501.89
PM7_COSMO_Volue_cubic_ang	649.3
PM7_Electron_Affinity_ev	-2.811
PM7_Ionization_Energy_ev	6.274
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-1.7315
PM7_Electronigativity_ev	1.7315
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	0.33000465052283984
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentadec-6-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCC(COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)OC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC
InChI	1/C22H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h10-11,19-21,24H,3-9,12-18,23H2,1-2H3,(H,25,26)(H,27,28)/p-1/fC22H43NO9P/h23H/q-1
InChI_3D	1S/C22H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h10-11,19-21,24H,3-9,12-18,23H2,1-2H3,(H,25,26)(H,27,28)/p+1/b11-10-/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:4,5,8,11,13,14,12,9,6,1,2,7,10,15,18,19,17,16,22,21,20,3,23,27,24,26,25,28,29,30,32,31,33/E:(25,26)(27,28)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12s13;s10;;;;;s3s16;s15s17;s18s19;s20;d3;;s3;s22;;s5s21;s17s18;s16;s19;d25s28s31s32;s1;s2;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;s21;s22;s23;s23;s27;s23;/rC:;-.5,-.866,0;-8.5,4.134,0;-4,6.9282,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-3.5,-.866,0;-9.5,3.134,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-9.5,4.134,0;-4.5,-.866,0;-8.5,-.866,0;-9.5,5.134,0;-8,3.268,0;-10.5,1.134,0;-8,5,0;-8.5,-1.866,0;-8.5,1.134,0;-4.5,-1.866,0;-6.5,-.866,0;-9.5,2.134,0;-9.5,.134,0;-9.5,1.134,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,-1.366,0;-3.5,-.366,0;-9,3.134,0;-10,3.134,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-10,-.866,0;-9.5,-1.366,0;-10,4.134,0;-4.5,-.366,0;-8.5,-.366,0;-10,5.134,0;-9,5.134,0;-8.067,-2.116,0;-9.5,5.634,0;
Duplicates	ChEBI186265_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p7.sdf