CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193341_s0_p0 (106690)

Formula C₂₂H₄₄NO₉P

MW 497.56

InChIKey AXWYGPDPRXFRHF-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 25

Unbranched_Chain 10

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 -0.17

logP 3.9577

PSA 167.58

MR 127.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.38945

PM7_Total_Energy_ev -6318.81413

PM7_Electronic_Energy_ev -63534.73189

PM7_Dipole_Debye 4.64946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 443.29

PM7_COSMO_Volue_cubic_ang 655.9

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.625992623128661

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxy-13-methyl-tetradec-6-enoxy]propoxy]phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CO[C@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)CCC/C=CCCCCCC(C)C

InChI 1/C22H44NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h5,7,18-21,24H,4,6,8-17,23H2,1-3H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H44NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h5,7,18-21,24H,4,6,8-17,23H2,1-3H3,(H,25,26)(H,27,28)/b7-5-/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:4,5,6,7,1,9,2,11,8,12,10,13,14,17,18,16,15,20,22,21,19,3,23,27,24,26,25,28,29,30,32,31,33/E:(1,2)(25,26)(27,28)/F:4,5,6,7,1,9,2,11,8,12,10,13,14,17,18,16,15,20,22,21,19,3,23,27,26,24,28,25,29,30,32,31,33/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s7;s8;s9;s11;s12;s10;;;;;s3s15;s4s5s13;s14s16;s17s18;s19;d3;;s3;s22;;s6s21;s16s17;s15;s18;d25s28s31s32;s1;s2;s4;s4;s4;s5;s5;s5;s6;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;s20;s21;s22;s23;s23;s26;s27;s28;/rC:;-.5,-.866,0;-10.5,-3.866,0;-3.866,4.6962,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-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;-3,5.1962,0;-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;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-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;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-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;-2.567,5.4462,0;-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 ChEBI193341_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193341_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193341_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193341_s0_p0.sdf

Formula	C₂₂H₄₄NO₉P
MW	497.56
InChIKey	AXWYGPDPRXFRHF-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	25
Unbranched_Chain	10
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	-0.17
logP	3.9577
PSA	167.58
MR	127.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.38945
PM7_Total_Energy_ev	-6318.81413
PM7_Electronic_Energy_ev	-63534.73189
PM7_Dipole_Debye	4.64946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	443.29
PM7_COSMO_Volue_cubic_ang	655.9
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.625992623128661
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxy-13-methyl-tetradec-6-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCC(C)C
Canonical_SMILES	CO[C@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)CCC/C=CCCCCCC(C)C
InChI	1/C22H44NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h5,7,18-21,24H,4,6,8-17,23H2,1-3H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H44NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h5,7,18-21,24H,4,6,8-17,23H2,1-3H3,(H,25,26)(H,27,28)/b7-5-/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:4,5,6,7,1,9,2,11,8,12,10,13,14,17,18,16,15,20,22,21,19,3,23,27,24,26,25,28,29,30,32,31,33/E:(1,2)(25,26)(27,28)/F:4,5,6,7,1,9,2,11,8,12,10,13,14,17,18,16,15,20,22,21,19,3,23,27,26,24,28,25,29,30,32,31,33/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s7;s8;s9;s11;s12;s10;;;;;s3s15;s4s5s13;s14s16;s17s18;s19;d3;;s3;s22;;s6s21;s16s17;s15;s18;d25s28s31s32;s1;s2;s4;s4;s4;s5;s5;s5;s6;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;s20;s21;s22;s23;s23;s26;s27;s28;/rC:;-.5,-.866,0;-10.5,-3.866,0;-3.866,4.6962,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-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;-3,5.1962,0;-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;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-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;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-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;-2.567,5.4462,0;-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	ChEBI193341_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193341_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193341_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193341_s0_p0.sdf