CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185357_s0_p0 (99992)

Formula C₃₉H₇₄NO₇P

MW 699.99

InChIKey LALFTIIBOJSVNP-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.25

logP 12.1258

PSA 127.12

MR 205.238

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.30501

PM7_Total_Energy_ev -8222.47162

PM7_Electronic_Energy_ev -107381.0517

PM7_Dipole_Debye 3.58229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 661.02

PM7_COSMO_Volue_cubic_ang 1069.26

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.677979962376012

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]ethyl] (~{Z})-hexadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCC

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

InChI 1/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,18-17-,34-31-/t38-/m1/s1

AuxInfo 1/1/N:9,8,17,16,25,24,32,26,34,18,29,10,21,1,13,3,4,2,11,12,19,20,27,28,30,33,22,31,14,23,5,15,35,6,36,37,38,39,7,40,41,42,43,44,46,47,45,48/E:(42,43)/F:9,8,17,16,25,24,32,26,34,18,29,10,21,1,13,3,4,2,11,12,19,20,27,28,30,33,22,31,14,23,5,15,35,6,36,37,38,39,7,40,41,43,42,44,46,47,45,48/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22s27;s23;s25;s28s31;s29s32;;s35;;;s37s38;s35;d7;;;s6s37;s7s39;s36;s38;d42s43s46s47;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s40;s43;/rC:;2.4019,-18.1603,0;-.5,-.866,0;3.2679,-18.6603,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-3,5.1962,0;3.2679,-26.6603,0;-.5,.866,0;2.4019,-17.1603,0;0,-1.7321,0;3.2679,-19.6603,0;2.4019,-12.1603,0;3,-6.9282,0;-2.5,4.3301,0;3.2679,-25.6603,0;-1,1.7321,0;2.4019,-16.1603,0;.5,-2.5981,0;3.2679,-20.6603,0;2.4019,-13.1603,0;2.5,-6.0622,0;-2,3.4641,0;3.2679,-24.6603,0;-1.5,2.5981,0;2.4019,-15.1603,0;1,-3.4641,0;3.2679,-21.6603,0;2.4019,-14.1603,0;2,-5.1962,0;3.2679,-23.6603,0;1.5,-4.3301,0;3.2679,-22.6603,0;6.0981,-4.5622,0;6.5981,-5.4282,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.5981,-3.6962,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;1.9689,-18.4103,0;-1,-.866,0;3.701,-18.4103,0;1.9689,-10.9103,0;3.701,-10.9103,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;2.7679,-26.6603,0;3.7679,-26.6603,0;3.2679,-27.1603,0;-.933,.616,0;-.067,1.116,0;1.9019,-17.1603,0;2.9019,-17.1603,0;.433,-1.4821,0;-.433,-1.9821,0;2.7679,-19.6603,0;3.7679,-19.6603,0;2.9019,-12.1603,0;1.9019,-12.1603,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;3.7679,-25.6603,0;2.7679,-25.6603,0;-.567,1.9821,0;-1.433,1.4821,0;1.9019,-16.1603,0;2.9019,-16.1603,0;.933,-2.3481,0;.067,-2.8481,0;2.7679,-20.6603,0;3.7679,-20.6603,0;2.9019,-13.1603,0;1.9019,-13.1603,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;3.7679,-24.6603,0;2.7679,-24.6603,0;-1.067,2.8481,0;-1.933,2.3481,0;1.9019,-15.1603,0;2.9019,-15.1603,0;1.433,-3.2141,0;.567,-3.7141,0;2.7679,-21.6603,0;3.7679,-21.6603,0;2.9019,-14.1603,0;1.9019,-14.1603,0;1.567,-5.4462,0;2.433,-4.9462,0;3.7679,-23.6603,0;2.7679,-23.6603,0;1.933,-4.0801,0;1.067,-4.5801,0;2.7679,-22.6603,0;3.7679,-22.6603,0;6.5311,-4.3122,0;5.6651,-4.8122,0;7.0311,-5.1782,0;6.1651,-5.6782,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;5.8481,-3.2631,0;5.0981,-3.6962,0;8.5981,-8.0263,0;

Duplicates ChEBI185357_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185357_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185357_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185357_s0_p0.sdf

Formula	C₃₉H₇₄NO₇P
MW	699.99
InChIKey	LALFTIIBOJSVNP-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.25
logP	12.1258
PSA	127.12
MR	205.238
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.30501
PM7_Total_Energy_ev	-8222.47162
PM7_Electronic_Energy_ev	-107381.0517
PM7_Dipole_Debye	3.58229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	661.02
PM7_COSMO_Volue_cubic_ang	1069.26
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.677979962376012
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]ethyl] (~{Z})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,18-17-,34-31-/t38-/m1/s1
AuxInfo	1/1/N:9,8,17,16,25,24,32,26,34,18,29,10,21,1,13,3,4,2,11,12,19,20,27,28,30,33,22,31,14,23,5,15,35,6,36,37,38,39,7,40,41,42,43,44,46,47,45,48/E:(42,43)/F:9,8,17,16,25,24,32,26,34,18,29,10,21,1,13,3,4,2,11,12,19,20,27,28,30,33,22,31,14,23,5,15,35,6,36,37,38,39,7,40,41,43,42,44,46,47,45,48/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22s27;s23;s25;s28s31;s29s32;;s35;;;s37s38;s35;d7;;;s6s37;s7s39;s36;s38;d42s43s46s47;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s40;s43;/rC:;2.4019,-18.1603,0;-.5,-.866,0;3.2679,-18.6603,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-3,5.1962,0;3.2679,-26.6603,0;-.5,.866,0;2.4019,-17.1603,0;0,-1.7321,0;3.2679,-19.6603,0;2.4019,-12.1603,0;3,-6.9282,0;-2.5,4.3301,0;3.2679,-25.6603,0;-1,1.7321,0;2.4019,-16.1603,0;.5,-2.5981,0;3.2679,-20.6603,0;2.4019,-13.1603,0;2.5,-6.0622,0;-2,3.4641,0;3.2679,-24.6603,0;-1.5,2.5981,0;2.4019,-15.1603,0;1,-3.4641,0;3.2679,-21.6603,0;2.4019,-14.1603,0;2,-5.1962,0;3.2679,-23.6603,0;1.5,-4.3301,0;3.2679,-22.6603,0;6.0981,-4.5622,0;6.5981,-5.4282,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.5981,-3.6962,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;1.9689,-18.4103,0;-1,-.866,0;3.701,-18.4103,0;1.9689,-10.9103,0;3.701,-10.9103,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;2.7679,-26.6603,0;3.7679,-26.6603,0;3.2679,-27.1603,0;-.933,.616,0;-.067,1.116,0;1.9019,-17.1603,0;2.9019,-17.1603,0;.433,-1.4821,0;-.433,-1.9821,0;2.7679,-19.6603,0;3.7679,-19.6603,0;2.9019,-12.1603,0;1.9019,-12.1603,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;3.7679,-25.6603,0;2.7679,-25.6603,0;-.567,1.9821,0;-1.433,1.4821,0;1.9019,-16.1603,0;2.9019,-16.1603,0;.933,-2.3481,0;.067,-2.8481,0;2.7679,-20.6603,0;3.7679,-20.6603,0;2.9019,-13.1603,0;1.9019,-13.1603,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;3.7679,-24.6603,0;2.7679,-24.6603,0;-1.067,2.8481,0;-1.933,2.3481,0;1.9019,-15.1603,0;2.9019,-15.1603,0;1.433,-3.2141,0;.567,-3.7141,0;2.7679,-21.6603,0;3.7679,-21.6603,0;2.9019,-14.1603,0;1.9019,-14.1603,0;1.567,-5.4462,0;2.433,-4.9462,0;3.7679,-23.6603,0;2.7679,-23.6603,0;1.933,-4.0801,0;1.067,-4.5801,0;2.7679,-22.6603,0;3.7679,-22.6603,0;6.5311,-4.3122,0;5.6651,-4.8122,0;7.0311,-5.1782,0;6.1651,-5.6782,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;5.8481,-3.2631,0;5.0981,-3.6962,0;8.5981,-8.0263,0;
Duplicates	ChEBI185357_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185357_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185357_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185357_s0_p0.sdf