CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186265_s0_p0 (100810)

Formula C₂₂H₄₄NO₉P

MW 497.56

InChIKey POIRQEVHTJOJLK-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 4.1018

PSA 167.58

MR 127.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.37032

PM7_Total_Energy_ev -6318.9383

PM7_Electronic_Energy_ev -62748.16735

PM7_Dipole_Debye 1.86966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 465.18

PM7_COSMO_Volue_cubic_ang 657.44

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.8912915356982487

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentadec-6-enoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h25,27H

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)/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:4,5,8,11,13,14,12,9,6,1,2,7,10,15,18,19,17,16,22,21,20,3,23,27,26,24,28,25,29,30,32,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s28;/rC:;-.5,-.866,0;-10.5,-3.866,0;-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;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-11.5,-3.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-10,-4.732,0;-12.5,-.866,0;-10,-3,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-5,-2.866,0;-4,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.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;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-12,-3.866,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-9.5,-3,0;-8.067,-2.116,0;-11.933,.384,0;

Duplicates ChEBI186265_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p0.sdf

Formula	C₂₂H₄₄NO₉P
MW	497.56
InChIKey	POIRQEVHTJOJLK-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	4.1018
PSA	167.58
MR	127.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.37032
PM7_Total_Energy_ev	-6318.9383
PM7_Electronic_Energy_ev	-62748.16735
PM7_Dipole_Debye	1.86966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	465.18
PM7_COSMO_Volue_cubic_ang	657.44
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.8912915356982487
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentadec-6-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h25,27H
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)/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:4,5,8,11,13,14,12,9,6,1,2,7,10,15,18,19,17,16,22,21,20,3,23,27,26,24,28,25,29,30,32,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s28;/rC:;-.5,-.866,0;-10.5,-3.866,0;-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;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-11.5,-3.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-10,-4.732,0;-12.5,-.866,0;-10,-3,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-5,-2.866,0;-4,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.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;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-12,-3.866,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-9.5,-3,0;-8.067,-2.116,0;-11.933,.384,0;
Duplicates	ChEBI186265_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186265_s0_p0.sdf