CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187113_s0_p7 (101558)

Formula C₃₅H₆₁NO₁₁P

MW 702.84

InChIKey RWAZOKCBLDTNCW-AXGDKXOGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 111

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.23

logP 6.795

PSA 200.18

MR 189.913

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -662.51317

PM7_Total_Energy_ev -8739.86844

PM7_Electronic_Energy_ev -105791.80161

PM7_Dipole_Debye 24.78957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.535

PM7_LUMO_Energy_ev 2.208

PM7_COSMO_Area_square_ang 631.86

PM7_COSMO_Volue_cubic_ang 936.65

PM7_Electron_Affinity_ev -2.208

PM7_Ionization_Energy_ev 6.535

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -2.1635

PM7_Electronigativity_ev 2.1635

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 0.535369123870525

OPENEYE_Name (~{E})-12-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C35H62NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,32H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/p-1/fC35H61NO11P/h36H/q-1

InChI_3D 1S/C35H62NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,32H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/p+1/b10-9-,26-25+/t32-/m1/s1

AuxInfo 1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,33,34,5,35,6,7,8,36,37,38,42,39,40,41,43,44,46,47,45,48/E:(38,39)(42,43)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;s31;;;s33s34;s31;d5;d6;d7;d8;;s6;;s7s33;s8s35;s32;s34;d41s43s46s47;s1;s2;s3;s4;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;s36;s36;s36;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-10,7.732,0;-10,6.732,0;-10,.732,0;-10,2.732,0;-10,1.732,0;-10,8.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-9,4.732,0;-.5,-2.5981,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-9.5,7.732,0;-10.5,7.732,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-9.5,8.732,0;-10.5,8.732,0;-10,9.232,0;

Duplicates ChEBI187113_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p7.sdf

Formula	C₃₅H₆₁NO₁₁P
MW	702.84
InChIKey	RWAZOKCBLDTNCW-AXGDKXOGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	111
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.23
logP	6.795
PSA	200.18
MR	189.913
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-662.51317
PM7_Total_Energy_ev	-8739.86844
PM7_Electronic_Energy_ev	-105791.80161
PM7_Dipole_Debye	24.78957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.535
PM7_LUMO_Energy_ev	2.208
PM7_COSMO_Area_square_ang	631.86
PM7_COSMO_Volue_cubic_ang	936.65
PM7_Electron_Affinity_ev	-2.208
PM7_Ionization_Energy_ev	6.535
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-2.1635
PM7_Electronigativity_ev	2.1635
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	0.535369123870525
OPENEYE_Name	(~{E})-12-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoate
SMILES	C(=CC(=O)[O-])C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C35H62NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,32H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/p-1/fC35H61NO11P/h36H/q-1
InChI_3D	1S/C35H62NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,32H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/p+1/b10-9-,26-25+/t32-/m1/s1
AuxInfo	1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,33,34,5,35,6,7,8,36,37,38,42,39,40,41,43,44,46,47,45,48/E:(38,39)(42,43)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;s31;;;s33s34;s31;d5;d6;d7;d8;;s6;;s7s33;s8s35;s32;s34;d41s43s46s47;s1;s2;s3;s4;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;s36;s36;s36;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-10,7.732,0;-10,6.732,0;-10,.732,0;-10,2.732,0;-10,1.732,0;-10,8.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-9,4.732,0;-.5,-2.5981,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-9.5,7.732,0;-10.5,7.732,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-9.5,8.732,0;-10.5,8.732,0;-10,9.232,0;
Duplicates	ChEBI187113_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p7.sdf