CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184467_s0_p7 (99181)

Formula C₄₀H₆₉NO₁₀P

MW 754.96

InChIKey UFYNBJBDSCIZJF-RRHAKMOLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 123

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.93

logP 9.1169

PSA 183.11

MR 212.8

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -608.37738

PM7_Total_Energy_ev -9165.99848

PM7_Electronic_Energy_ev -111735.71323

PM7_Dipole_Debye 35.14317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.179

PM7_LUMO_Energy_ev 2.089

PM7_COSMO_Area_square_ang 706.52

PM7_COSMO_Volue_cubic_ang 1019.93

PM7_Electron_Affinity_ev -2.089

PM7_Ionization_Energy_ev 6.179

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -2.045

PM7_Electronigativity_ev 2.045

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 0.5058085389453314

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H69NO10P/h41H/q-1

InChI_3D 1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,17-16-,20-19-/t36-,37+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,29,15,31,3,33,1,35,14,2,4,16,6,8,34,18,32,22,30,26,27,28,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s41;s41;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;11.366,5.0981,0;9,3.4641,0;11.5,-3.4019,0;-2,-3.4641,0;11.366,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;11.366,6.0981,0;8,3.4641,0;11.366,17.0981,0;4,3.4641,0;11.366,7.0981,0;7,3.4641,0;11.366,16.0981,0;5,3.4641,0;11.366,8.0981,0;6,3.4641,0;11.366,15.0981,0;11.366,9.0981,0;11.366,14.0981,0;11.366,10.0981,0;11.366,13.0981,0;11.366,11.0981,0;11.366,12.0981,0;10.5,-2.4019,0;10.5,3.5981,0;10.5,1.5981,0;10.5,-3.4019,0;10.5,2.5981,0;10.5,-4.4019,0;12.232,4.5981,0;9.5,4.3301,0;12,-2.5359,0;9.5,-.4019,0;12,-4.2679,0;11.5,-.4019,0;10.5,4.5981,0;9.5,2.5981,0;10.5,-1.4019,0;10.5,.5981,0;10.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.866,18.0981,0;10.866,18.0981,0;11.366,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;11.866,6.0981,0;10.866,6.0981,0;8,3.9641,0;8,2.9641,0;10.866,17.0981,0;11.866,17.0981,0;4,2.9641,0;4,3.9641,0;11.866,7.0981,0;10.866,7.0981,0;7,3.9641,0;7,2.9641,0;10.866,16.0981,0;11.866,16.0981,0;5,2.9641,0;5,3.9641,0;11.866,8.0981,0;10.866,8.0981,0;6,3.9641,0;6,2.9641,0;10.866,15.0981,0;11.866,15.0981,0;11.866,9.0981,0;10.866,9.0981,0;10.866,14.0981,0;11.866,14.0981,0;11.866,10.0981,0;10.866,10.0981,0;10.866,13.0981,0;11.866,13.0981,0;11.866,11.0981,0;10.866,11.0981,0;10.866,12.0981,0;11.866,12.0981,0;11,-2.4019,0;10,-2.4019,0;11,3.5981,0;10,3.5981,0;10,1.5981,0;11,1.5981,0;10,-3.4019,0;11,2.5981,0;10,-4.4019,0;11,-4.4019,0;10.5,-4.9019,0;

Duplicates ChEBI184467_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p7.sdf

Formula	C₄₀H₆₉NO₁₀P
MW	754.96
InChIKey	UFYNBJBDSCIZJF-RRHAKMOLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	123
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.93
logP	9.1169
PSA	183.11
MR	212.8
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-608.37738
PM7_Total_Energy_ev	-9165.99848
PM7_Electronic_Energy_ev	-111735.71323
PM7_Dipole_Debye	35.14317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.179
PM7_LUMO_Energy_ev	2.089
PM7_COSMO_Area_square_ang	706.52
PM7_COSMO_Volue_cubic_ang	1019.93
PM7_Electron_Affinity_ev	-2.089
PM7_Ionization_Energy_ev	6.179
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-2.045
PM7_Electronigativity_ev	2.045
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	0.5058085389453314
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H69NO10P/h41H/q-1
InChI_3D	1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,36-37H,3-4,6,8-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b7-5-,13-11-,17-16-,20-19-/t36-,37+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,29,15,31,3,33,1,35,14,2,4,16,6,8,34,18,32,22,30,26,27,28,23,24,19,20,37,38,36,40,39,9,10,11,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;;s11s36;s37s38;s39;d9;d10;d11;;s11;;s9s37;s10s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s41;s41;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;11.366,5.0981,0;9,3.4641,0;11.5,-3.4019,0;-2,-3.4641,0;11.366,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;11.366,6.0981,0;8,3.4641,0;11.366,17.0981,0;4,3.4641,0;11.366,7.0981,0;7,3.4641,0;11.366,16.0981,0;5,3.4641,0;11.366,8.0981,0;6,3.4641,0;11.366,15.0981,0;11.366,9.0981,0;11.366,14.0981,0;11.366,10.0981,0;11.366,13.0981,0;11.366,11.0981,0;11.366,12.0981,0;10.5,-2.4019,0;10.5,3.5981,0;10.5,1.5981,0;10.5,-3.4019,0;10.5,2.5981,0;10.5,-4.4019,0;12.232,4.5981,0;9.5,4.3301,0;12,-2.5359,0;9.5,-.4019,0;12,-4.2679,0;11.5,-.4019,0;10.5,4.5981,0;9.5,2.5981,0;10.5,-1.4019,0;10.5,.5981,0;10.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.866,18.0981,0;10.866,18.0981,0;11.366,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;11.866,6.0981,0;10.866,6.0981,0;8,3.9641,0;8,2.9641,0;10.866,17.0981,0;11.866,17.0981,0;4,2.9641,0;4,3.9641,0;11.866,7.0981,0;10.866,7.0981,0;7,3.9641,0;7,2.9641,0;10.866,16.0981,0;11.866,16.0981,0;5,2.9641,0;5,3.9641,0;11.866,8.0981,0;10.866,8.0981,0;6,3.9641,0;6,2.9641,0;10.866,15.0981,0;11.866,15.0981,0;11.866,9.0981,0;10.866,9.0981,0;10.866,14.0981,0;11.866,14.0981,0;11.866,10.0981,0;10.866,10.0981,0;10.866,13.0981,0;11.866,13.0981,0;11.866,11.0981,0;10.866,11.0981,0;10.866,12.0981,0;11.866,12.0981,0;11,-2.4019,0;10,-2.4019,0;11,3.5981,0;10,3.5981,0;10,1.5981,0;11,1.5981,0;10,-3.4019,0;11,2.5981,0;10,-4.4019,0;11,-4.4019,0;10.5,-4.9019,0;
Duplicates	ChEBI184467_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184467_s0_p7.sdf