CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189913_s0_p0 (104029)

Formula C₄₃H₆₈NO₈P

MW 757.99

InChIKey OTNVNCFIFZWXQW-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.65

logP 11.5212

PSA 144.19

MR 221.822

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.4535

PM7_Total_Energy_ev -8924.56967

PM7_Electronic_Energy_ev -116698.79922

PM7_Dipole_Debye 4.20845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 691.22

PM7_COSMO_Volue_cubic_ang 1083.88

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 2.746264244699647

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CC=CCC=CCC

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

InChI 1/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30,41H,3-4,9-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30,41H,3-4,9-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1

AuxInfo 1/1/N:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,24,10,5,29,9,14,28,18,13,33,17,37,32,38,36,34,35,39,40,41,42,43,19,20,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,24,10,5,29,9,14,28,18,13,33,17,37,32,38,36,34,35,39,40,41,42,43,19,20,44,45,46,48,47,49,51,52,50,53/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16s22;s17;s18;s19;s20;s32s35;s33;s34s37;;s39;;;s41s42;s39;d19;d20;;;s19s41;s20s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s44;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-10.134,-14.2321,0;-2.5,-.866,0;-10.134,-12.2321,0;-.5,2.5981,0;-9.2679,-14.7321,0;-3,-1.7321,0;-11,-11.7321,0;-1.5,4.3301,0;-9.2679,-16.7321,0;-5,-1.7321,0;-11,-9.7321,0;-1,5.1962,0;-8.4019,-17.2321,0;-5.5,-2.5981,0;-11.866,-9.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-8.4019,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-10.134,-13.2321,0;-1,3.4641,0;-9.2679,-15.7321,0;-4,-1.7321,0;-11,-10.7321,0;-1.5,6.0622,0;-8.4019,-18.2321,0;-6.5,-2.5981,0;-11.866,-8.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-7.5,-2.5981,0;-11.866,-7.2321,0;-11.866,-6.2321,0;-8,1.2679,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-10.567,-14.4821,0;-2.75,-.433,0;-9.701,-11.9821,0;0,2.5981,0;-8.8349,-14.4821,0;-2.75,-2.1651,0;-11.433,-11.9821,0;-2,4.3301,0;-9.701,-16.9821,0;-5.25,-1.299,0;-10.567,-9.4821,0;-.5,5.1962,0;-7.9689,-16.9821,0;-5.25,-3.0311,0;-12.299,-9.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-8.9019,-19.2321,0;-7.9019,-19.2321,0;-8.4019,-19.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.634,-13.2321,0;-10.634,-13.2321,0;-1.433,3.2141,0;-.567,3.7141,0;-9.7679,-15.7321,0;-8.7679,-15.7321,0;-4,-1.2321,0;-4,-2.2321,0;-10.5,-10.7321,0;-11.5,-10.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-8.9019,-18.2321,0;-7.9019,-18.2321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-8,.7679,0;-8,1.7679,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-12.25,1.701,0;

Duplicates ChEBI189913_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189913_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189913_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189913_s0_p0.sdf

Formula	C₄₃H₆₈NO₈P
MW	757.99
InChIKey	OTNVNCFIFZWXQW-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.65
logP	11.5212
PSA	144.19
MR	221.822
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.4535
PM7_Total_Energy_ev	-8924.56967
PM7_Electronic_Energy_ev	-116698.79922
PM7_Dipole_Debye	4.20845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	691.22
PM7_COSMO_Volue_cubic_ang	1083.88
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	2.746264244699647
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30,41H,3-4,9-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30,41H,3-4,9-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
AuxInfo	1/1/N:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,24,10,5,29,9,14,28,18,13,33,17,37,32,38,36,34,35,39,40,41,42,43,19,20,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,24,10,5,29,9,14,28,18,13,33,17,37,32,38,36,34,35,39,40,41,42,43,19,20,44,45,46,48,47,49,51,52,50,53/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16s22;s17;s18;s19;s20;s32s35;s33;s34s37;;s39;;;s41s42;s39;d19;d20;;;s19s41;s20s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s44;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-10.134,-14.2321,0;-2.5,-.866,0;-10.134,-12.2321,0;-.5,2.5981,0;-9.2679,-14.7321,0;-3,-1.7321,0;-11,-11.7321,0;-1.5,4.3301,0;-9.2679,-16.7321,0;-5,-1.7321,0;-11,-9.7321,0;-1,5.1962,0;-8.4019,-17.2321,0;-5.5,-2.5981,0;-11.866,-9.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-8.4019,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-10.134,-13.2321,0;-1,3.4641,0;-9.2679,-15.7321,0;-4,-1.7321,0;-11,-10.7321,0;-1.5,6.0622,0;-8.4019,-18.2321,0;-6.5,-2.5981,0;-11.866,-8.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-7.5,-2.5981,0;-11.866,-7.2321,0;-11.866,-6.2321,0;-8,1.2679,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-10.567,-14.4821,0;-2.75,-.433,0;-9.701,-11.9821,0;0,2.5981,0;-8.8349,-14.4821,0;-2.75,-2.1651,0;-11.433,-11.9821,0;-2,4.3301,0;-9.701,-16.9821,0;-5.25,-1.299,0;-10.567,-9.4821,0;-.5,5.1962,0;-7.9689,-16.9821,0;-5.25,-3.0311,0;-12.299,-9.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-8.9019,-19.2321,0;-7.9019,-19.2321,0;-8.4019,-19.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.634,-13.2321,0;-10.634,-13.2321,0;-1.433,3.2141,0;-.567,3.7141,0;-9.7679,-15.7321,0;-8.7679,-15.7321,0;-4,-1.2321,0;-4,-2.2321,0;-10.5,-10.7321,0;-11.5,-10.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-8.9019,-18.2321,0;-7.9019,-18.2321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-8,.7679,0;-8,1.7679,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-12.25,1.701,0;
Duplicates	ChEBI189913_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189913_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189913_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189913_s0_p0.sdf