CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187679_s0_p7 (102087)

Formula C₂₁H₃₉NO₉P

MW 480.51

InChIKey OOFVILSDFIYUCR-HRWYNKRINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 25

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.5864

PSA 177.04

MR 122.766

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.85158

PM7_Total_Energy_ev -6131.77145

PM7_Electronic_Energy_ev -57413.05894

PM7_Dipole_Debye 9.37843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.122

PM7_LUMO_Energy_ev 2.661

PM7_COSMO_Area_square_ang 454

PM7_COSMO_Volue_cubic_ang 613.19

PM7_Electron_Affinity_ev -2.661

PM7_Ionization_Energy_ev 6.122

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -1.7305

PM7_Electronigativity_ev 1.7305

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 0.3409575600592053

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/p-1/fC21H39NO9P/h22H/q-1

InChI_3D 1S/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/p+1/b7-6-/t18-,19+/m1/s1

AuxInfo 1/1/N:5,9,13,10,6,1,2,7,11,14,16,15,12,8,18,19,17,21,20,3,4,22,27,23,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9s10;s11;s12;s14s15;;;;s4s17;s18s19;s20;d3;d4;;s4;s21;;s3s18;s17;s19;d25s28s30s31;s1;s2;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;s22;s27;s22;/rC:;-.5,-.866,0;3.5,-7.7942,0;7.634,-.366,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;8,-1.7321,0;5,-6.9282,0;6,-5.1962,0;8.5,-.866,0;5.5,-6.0622,0;9,0,0;3,-8.6603,0;6.7679,-.866,0;7.866,-3.9641,0;7.634,.634,0;6.366,-6.5622,0;6.134,-2.9641,0;4.5,-7.7942,0;7.5,-2.5981,0;6.5,-4.3301,0;7,-3.4641,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;7.567,-1.4821,0;8.433,-1.9821,0;4.567,-6.6782,0;5.433,-7.1782,0;6.433,-5.4462,0;5.567,-4.9462,0;8.933,-1.116,0;5.067,-5.8122,0;9.433,-.25,0;8.567,.25,0;6.366,-7.0622,0;9.25,.433,0;

Duplicates ChEBI187679_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p7.sdf

Formula	C₂₁H₃₉NO₉P
MW	480.51
InChIKey	OOFVILSDFIYUCR-HRWYNKRINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	25
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.5864
PSA	177.04
MR	122.766
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.85158
PM7_Total_Energy_ev	-6131.77145
PM7_Electronic_Energy_ev	-57413.05894
PM7_Dipole_Debye	9.37843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.122
PM7_LUMO_Energy_ev	2.661
PM7_COSMO_Area_square_ang	454
PM7_COSMO_Volue_cubic_ang	613.19
PM7_Electron_Affinity_ev	-2.661
PM7_Ionization_Energy_ev	6.122
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-1.7305
PM7_Electronigativity_ev	1.7305
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	0.3409575600592053
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/p-1/fC21H39NO9P/h22H/q-1
InChI_3D	1S/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/p+1/b7-6-/t18-,19+/m1/s1
AuxInfo	1/1/N:5,9,13,10,6,1,2,7,11,14,16,15,12,8,18,19,17,21,20,3,4,22,27,23,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9s10;s11;s12;s14s15;;;;s4s17;s18s19;s20;d3;d4;;s4;s21;;s3s18;s17;s19;d25s28s30s31;s1;s2;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;s22;s27;s22;/rC:;-.5,-.866,0;3.5,-7.7942,0;7.634,-.366,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;8,-1.7321,0;5,-6.9282,0;6,-5.1962,0;8.5,-.866,0;5.5,-6.0622,0;9,0,0;3,-8.6603,0;6.7679,-.866,0;7.866,-3.9641,0;7.634,.634,0;6.366,-6.5622,0;6.134,-2.9641,0;4.5,-7.7942,0;7.5,-2.5981,0;6.5,-4.3301,0;7,-3.4641,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;7.567,-1.4821,0;8.433,-1.9821,0;4.567,-6.6782,0;5.433,-7.1782,0;6.433,-5.4462,0;5.567,-4.9462,0;8.933,-1.116,0;5.067,-5.8122,0;9.433,-.25,0;8.567,.25,0;6.366,-7.0622,0;9.25,.433,0;
Duplicates	ChEBI187679_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p7.sdf