CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184271_s0_p7 (99007)

Formula C₂₄H₄₇NO₈P

MW 508.61

InChIKey HKSNQYPDFLKXEB-AQGRGJGFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 28

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.48

logP 4.5777

PSA 159.97

MR 136.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.75244

PM7_Total_Energy_ev -6312.52656

PM7_Electronic_Energy_ev -60032.46038

PM7_Dipole_Debye 13.58768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.149

PM7_LUMO_Energy_ev 2.586

PM7_COSMO_Area_square_ang 536.31

PM7_COSMO_Volue_cubic_ang 673.49

PM7_Electron_Affinity_ev -2.586

PM7_Ionization_Energy_ev 6.149

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -1.7815

PM7_Electronigativity_ev 1.7815

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 0.36333626216370923

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/p-1/fC24H47NO8P/h25H/q-1

InChI_3D 1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/p+1/b18-17-/t22-,23+/m1/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,1,2,21,22,20,24,23,3,25,29,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;s3s20;s21s22;s23;d3;;s3;s24;;s2s21;s20;s22;d27s30s32s33;s1;s2;s4;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s29;s25;/rC:;-.5,-.866,0;-4.634,-8.2942,0;-8,13.8564,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.366,-2.0981,0;-3.134,-5.6962,0;-1.5,-.866,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-3.366,-1.5981,0;-6.25,-9.0933,0;

Duplicates ChEBI184271_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p7.sdf

Formula	C₂₄H₄₇NO₈P
MW	508.61
InChIKey	HKSNQYPDFLKXEB-AQGRGJGFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	28
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.48
logP	4.5777
PSA	159.97
MR	136.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.75244
PM7_Total_Energy_ev	-6312.52656
PM7_Electronic_Energy_ev	-60032.46038
PM7_Dipole_Debye	13.58768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.149
PM7_LUMO_Energy_ev	2.586
PM7_COSMO_Area_square_ang	536.31
PM7_COSMO_Volue_cubic_ang	673.49
PM7_Electron_Affinity_ev	-2.586
PM7_Ionization_Energy_ev	6.149
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-1.7815
PM7_Electronigativity_ev	1.7815
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	0.36333626216370923
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/p-1/fC24H47NO8P/h25H/q-1
InChI_3D	1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/p+1/b18-17-/t22-,23+/m1/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,1,2,21,22,20,24,23,3,25,29,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;s3s20;s21s22;s23;d3;;s3;s24;;s2s21;s20;s22;d27s30s32s33;s1;s2;s4;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s29;s25;/rC:;-.5,-.866,0;-4.634,-8.2942,0;-8,13.8564,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.366,-2.0981,0;-3.134,-5.6962,0;-1.5,-.866,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-3.366,-1.5981,0;-6.25,-9.0933,0;
Duplicates	ChEBI184271_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184271_s0_p7.sdf