CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185989_s0_p7 (100565)

Formula C₁₉H₃₇NO₉P

MW 454.48

InChIKey JHFVXCSIKSVHNN-HCFWWUBGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 24

Unbranched_Chain 12

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 0.01

logP 2.0302

PSA 177.04

MR 113.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.02625

PM7_Total_Energy_ev -5859.59874

PM7_Electronic_Energy_ev -51956.82957

PM7_Dipole_Debye 12.46932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.079

PM7_LUMO_Energy_ev 2.642

PM7_COSMO_Area_square_ang 447.41

PM7_COSMO_Volue_cubic_ang 565.67

PM7_Electron_Affinity_ev -2.642

PM7_Ionization_Energy_ev 6.079

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -1.7185

PM7_Electronigativity_ev 1.7185

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 0.338635735580782

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

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/p-1/fC19H37NO9P/h20H/q-1

InChI_3D 1S/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/p+1/t16-,17+/m1/s1

AuxInfo 1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,16,17,15,19,18,1,2,20,25,21,22,24,23,26,27,29,28,30/E:(23,24)(25,26)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;;;s2s15;s16s17;s18;d1;d2;;s2;s19;;s1s16;s15;s17;d23s26s28s29;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;s19;s20;s20;s25;s20;/rC:;4.366,7.2942,0;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;-.799,2.8481,0;4.25,9.0933,0;

Duplicates ChEBI185989_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p7.sdf

Formula	C₁₉H₃₇NO₉P
MW	454.48
InChIKey	JHFVXCSIKSVHNN-HCFWWUBGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	24
Unbranched_Chain	12
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	0.01
logP	2.0302
PSA	177.04
MR	113.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.02625
PM7_Total_Energy_ev	-5859.59874
PM7_Electronic_Energy_ev	-51956.82957
PM7_Dipole_Debye	12.46932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.079
PM7_LUMO_Energy_ev	2.642
PM7_COSMO_Area_square_ang	447.41
PM7_COSMO_Volue_cubic_ang	565.67
PM7_Electron_Affinity_ev	-2.642
PM7_Ionization_Energy_ev	6.079
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-1.7185
PM7_Electronigativity_ev	1.7185
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	0.338635735580782
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/p-1/fC19H37NO9P/h20H/q-1
InChI_3D	1S/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/p+1/t16-,17+/m1/s1
AuxInfo	1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,16,17,15,19,18,1,2,20,25,21,22,24,23,26,27,29,28,30/E:(23,24)(25,26)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;;;s2s15;s16s17;s18;d1;d2;;s2;s19;;s1s16;s15;s17;d23s26s28s29;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;s19;s20;s20;s25;s20;/rC:;4.366,7.2942,0;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;-.799,2.8481,0;4.25,9.0933,0;
Duplicates	ChEBI185989_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185989_s0_p7.sdf