CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187113_s0_p0 (101557)

Formula C₃₅H₆₂NO₁₁P

MW 703.85

InChIKey RWAZOKCBLDTNCW-FASTWFIQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.19

logP 8.2121

PSA 198.56

MR 188.656

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.97773

PM7_Total_Energy_ev -8750.88908

PM7_Electronic_Energy_ev -109555.10679

PM7_Dipole_Debye 1.87655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 604.6

PM7_COSMO_Volue_cubic_ang 956.42

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.56795367673826

OPENEYE_Name (~{E})-12-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCCN)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)/f/h38,42H

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)/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:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,33,34,5,35,6,7,8,36,37,42,38,39,40,43,41,44,46,47,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;/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;-7,4.7321,0;-8,4.732,0;-10,.732,0;-10,2.732,0;-10,1.732,0;-6,4.7321,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-9,4.732,0;-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;-7,4.2321,0;-7,5.2321,0;-8,5.232,0;-8,4.232,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-5.75,4.299,0;-5.75,5.1651,0;-.25,-3.0311,0;-11.25,5.1651,0;

Duplicates ChEBI187113_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p0.sdf

Formula	C₃₅H₆₂NO₁₁P
MW	703.85
InChIKey	RWAZOKCBLDTNCW-FASTWFIQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.19
logP	8.2121
PSA	198.56
MR	188.656
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.97773
PM7_Total_Energy_ev	-8750.88908
PM7_Electronic_Energy_ev	-109555.10679
PM7_Dipole_Debye	1.87655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	604.6
PM7_COSMO_Volue_cubic_ang	956.42
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.56795367673826
OPENEYE_Name	(~{E})-12-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCCN)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)/f/h38,42H
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)/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:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,33,34,5,35,6,7,8,36,37,42,38,39,40,43,41,44,46,47,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;/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;-7,4.7321,0;-8,4.732,0;-10,.732,0;-10,2.732,0;-10,1.732,0;-6,4.7321,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-9,4.732,0;-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;-7,4.2321,0;-7,5.2321,0;-8,5.232,0;-8,4.232,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-5.75,4.299,0;-5.75,5.1651,0;-.25,-3.0311,0;-11.25,5.1651,0;
Duplicates	ChEBI187113_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187113_s0_p0.sdf