CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186014_s0_p7 (100590)

Formula C₃₆H₆₁NO₁₀P

MW 698.85

InChIKey JYMTZXSHDGPIRC-JDPLVTIPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 111

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 36

Unbranched_Chain 17

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 2

XLogP3 0

XLogP 4.96

logP 7.5565

PSA 183.11

MR 193.572

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -585.41642

PM7_Total_Energy_ev -8566.01846

PM7_Electronic_Energy_ev -102345.89007

PM7_Dipole_Debye 24.15898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.151

PM7_LUMO_Energy_ev 2.108

PM7_COSMO_Area_square_ang 642.28

PM7_COSMO_Volue_cubic_ang 935.7

PM7_Electron_Affinity_ev -2.108

PM7_Ionization_Energy_ev 6.151

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -2.0215

PM7_Electronigativity_ev 2.0215

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 0.49478898777091657

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/p-1/fC36H61NO10P/h37H/q-1

InChI_3D 1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/p+1/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,18,28,22,26,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29s30;;;;s11s32;s33s34;s35;d9;d10;d11;;s11;;s9s33;s10s36;s32;s34;d41s43s46s47;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;s36;s37;s37;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;5.634,2.8301,0;12.5,5.3301,0;-2,-3.4641,0;5.634,-8.1699,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;5.634,1.8301,0;5.634,-7.1699,0;1,5.1962,0;2,5.1962,0;5.634,.8301,0;5.634,-6.1699,0;5.634,-.1699,0;5.634,-5.1699,0;5.634,-1.1699,0;5.634,-4.1699,0;5.634,-2.1699,0;5.634,-3.1699,0;11.5,4.3301,0;5.5,4.3301,0;7.5,4.3301,0;12.5,4.3301,0;6.5,4.3301,0;13.5,4.3301,0;4.5,6.0622,0;4.768,3.3301,0;11.634,5.8301,0;9.5,3.3301,0;13.366,5.8301,0;9.5,5.3301,0;4.5,4.3301,0;6.5,3.3301,0;10.5,4.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;5.134,-8.1699,0;6.134,-8.1699,0;5.634,-8.6699,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;5.134,1.8301,0;6.134,1.8301,0;6.134,-7.1699,0;5.134,-7.1699,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;5.134,.8301,0;6.134,.8301,0;6.134,-6.1699,0;5.134,-6.1699,0;5.134,-.1699,0;6.134,-.1699,0;6.134,-5.1699,0;5.134,-5.1699,0;5.134,-1.1699,0;6.134,-1.1699,0;6.134,-4.1699,0;5.134,-4.1699,0;5.134,-2.1699,0;6.134,-2.1699,0;6.134,-3.1699,0;5.134,-3.1699,0;11.5,4.8301,0;11.5,3.8301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;12.5,3.8301,0;6.5,4.8301,0;13.5,3.8301,0;13.5,4.8301,0;14,4.3301,0;

Duplicates ChEBI186014_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p7.sdf

Formula	C₃₆H₆₁NO₁₀P
MW	698.85
InChIKey	JYMTZXSHDGPIRC-JDPLVTIPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	111
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	36
Unbranched_Chain	17
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	2
XLogP3	0
XLogP	4.96
logP	7.5565
PSA	183.11
MR	193.572
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-585.41642
PM7_Total_Energy_ev	-8566.01846
PM7_Electronic_Energy_ev	-102345.89007
PM7_Dipole_Debye	24.15898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.151
PM7_LUMO_Energy_ev	2.108
PM7_COSMO_Area_square_ang	642.28
PM7_COSMO_Volue_cubic_ang	935.7
PM7_Electron_Affinity_ev	-2.108
PM7_Ionization_Energy_ev	6.151
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-2.0215
PM7_Electronigativity_ev	2.0215
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	0.49478898777091657
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/p-1/fC36H61NO10P/h37H/q-1
InChI_3D	1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/p+1/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,18,28,22,26,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29s30;;;;s11s32;s33s34;s35;d9;d10;d11;;s11;;s9s33;s10s36;s32;s34;d41s43s46s47;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;s36;s37;s37;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;5.634,2.8301,0;12.5,5.3301,0;-2,-3.4641,0;5.634,-8.1699,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;5.634,1.8301,0;5.634,-7.1699,0;1,5.1962,0;2,5.1962,0;5.634,.8301,0;5.634,-6.1699,0;5.634,-.1699,0;5.634,-5.1699,0;5.634,-1.1699,0;5.634,-4.1699,0;5.634,-2.1699,0;5.634,-3.1699,0;11.5,4.3301,0;5.5,4.3301,0;7.5,4.3301,0;12.5,4.3301,0;6.5,4.3301,0;13.5,4.3301,0;4.5,6.0622,0;4.768,3.3301,0;11.634,5.8301,0;9.5,3.3301,0;13.366,5.8301,0;9.5,5.3301,0;4.5,4.3301,0;6.5,3.3301,0;10.5,4.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;5.134,-8.1699,0;6.134,-8.1699,0;5.634,-8.6699,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;5.134,1.8301,0;6.134,1.8301,0;6.134,-7.1699,0;5.134,-7.1699,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;5.134,.8301,0;6.134,.8301,0;6.134,-6.1699,0;5.134,-6.1699,0;5.134,-.1699,0;6.134,-.1699,0;6.134,-5.1699,0;5.134,-5.1699,0;5.134,-1.1699,0;6.134,-1.1699,0;6.134,-4.1699,0;5.134,-4.1699,0;5.134,-2.1699,0;6.134,-2.1699,0;6.134,-3.1699,0;5.134,-3.1699,0;11.5,4.8301,0;11.5,3.8301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;12.5,3.8301,0;6.5,4.8301,0;13.5,3.8301,0;13.5,4.8301,0;14,4.3301,0;
Duplicates	ChEBI186014_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p7.sdf