CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189955_s0_p0 (104063)

Formula C₄₃H₇₄NO₈P

MW 764.03

InChIKey QSJGADMTQPUJBO-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 40

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 10.61

logP 12.1932

PSA 144.19

MR 223.244

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.06197

PM7_Total_Energy_ev -9007.64852

PM7_Electronic_Energy_ev -126711.70769

PM7_Dipole_Debye 3.07915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 669.49

PM7_COSMO_Volue_cubic_ang 1104.23

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.702608506648483

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

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

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C43H74NO8P/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/h12,14,17-19,21-22,24-25,27-28,30,41H,3-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C43H74NO8P/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/h12,14,17-19,21-22,24-25,27-28,30,41H,3-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1

AuxInfo 1/1/N:16,15,28,27,35,34,37,31,38,23,36,11,32,7,24,20,12,4,8,19,3,2,18,1,6,17,10,5,22,9,30,21,33,29,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:16,15,28,27,35,34,37,31,38,23,36,11,32,7,24,20,12,4,8,19,3,2,18,1,6,17,10,5,22,9,30,21,33,29,25,26,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s3s6;s2s8;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s22;s23;s24;s25s30;s27s31;s28;s32;s35;s36s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s44;s48;/rC:;-.5,-.866,0;4.6603,11.9282,0;5.5263,11.4282,0;-1,1.7321,0;2.9282,10.9282,0;7.2583,12.4282,0;.5,-2.5981,0;-.5,2.5981,0;2.0622,11.4282,0;8.1244,11.9282,0;0,-3.4641,0;-2.2679,8.9282,0;-2.5,6.0622,0;12.4545,14.4282,0;-8,-3.4641,0;-.5,.866,0;3.7942,11.4282,0;0,-1.7321,0;6.3923,11.9282,0;-1,3.4641,0;1.1962,10.9282,0;8.9904,12.4282,0;-1,-3.4641,0;-1.4019,9.4282,0;-2,5.1962,0;11.5885,13.9282,0;-7,-3.4641,0;-1.5,4.3301,0;.3301,10.4282,0;9.8564,12.9282,0;-2,-3.4641,0;-.5359,9.9282,0;10.7224,13.4282,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-5.0981,2.8301,0;-5.5981,3.6962,0;-3.134,7.4282,0;-4.866,6.4282,0;-4,6.9282,0;-4.5981,1.9641,0;-3.134,9.4282,0;-2,6.9282,0;-7.4641,4.9282,0;-7.0981,6.2942,0;-2.2679,7.9282,0;-3.5,6.0622,0;-6.0981,4.5622,0;-5.732,5.9282,0;-6.5981,5.4282,0;.5,0,0;-1,-.866,0;4.6603,12.4282,0;5.5263,10.9282,0;-1.5,1.7321,0;2.9282,10.4282,0;7.2583,12.9282,0;1,-2.5981,0;0,2.5981,0;2.0622,11.9282,0;8.1244,11.4282,0;.25,-3.8971,0;12.2045,14.8612,0;12.7045,13.9952,0;12.8875,14.6782,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;4.0442,10.9952,0;3.5442,11.8612,0;.433,-1.4821,0;-.433,-1.9821,0;6.1423,12.3612,0;6.6423,11.4952,0;-1.433,3.2141,0;-.567,3.7141,0;1.4462,10.4952,0;.9462,11.3612,0;8.7404,12.8612,0;9.2404,11.9952,0;-1,-2.9641,0;-1,-3.9641,0;-1.6519,9.8612,0;-1.1519,8.9952,0;-1.567,5.4462,0;-2.433,4.9462,0;11.8385,13.4952,0;11.3385,14.3612,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;.5801,9.9952,0;.0801,10.8612,0;9.6064,13.3612,0;10.1064,12.4952,0;-2,-2.9641,0;-2,-3.9641,0;-.7859,10.3612,0;-.2859,9.4952,0;10.9724,12.9952,0;10.4724,13.8612,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-4.6651,3.0801,0;-5.5311,2.5801,0;-6.0311,3.4462,0;-5.1651,3.9462,0;-3.384,7.8612,0;-2.884,6.9952,0;-4.616,5.9952,0;-5.116,6.8612,0;-4.25,7.3612,0;-4.0981,1.9641,0;-4.8481,1.5311,0;-7.5981,6.2942,0;

Duplicates ChEBI189955_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189955_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189955_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189955_s0_p0.sdf

Formula	C₄₃H₇₄NO₈P
MW	764.03
InChIKey	QSJGADMTQPUJBO-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	40
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	10.61
logP	12.1932
PSA	144.19
MR	223.244
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.06197
PM7_Total_Energy_ev	-9007.64852
PM7_Electronic_Energy_ev	-126711.70769
PM7_Dipole_Debye	3.07915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	669.49
PM7_COSMO_Volue_cubic_ang	1104.23
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.702608506648483
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C43H74NO8P/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/h12,14,17-19,21-22,24-25,27-28,30,41H,3-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C43H74NO8P/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/h12,14,17-19,21-22,24-25,27-28,30,41H,3-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
AuxInfo	1/1/N:16,15,28,27,35,34,37,31,38,23,36,11,32,7,24,20,12,4,8,19,3,2,18,1,6,17,10,5,22,9,30,21,33,29,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:16,15,28,27,35,34,37,31,38,23,36,11,32,7,24,20,12,4,8,19,3,2,18,1,6,17,10,5,22,9,30,21,33,29,25,26,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s3s6;s2s8;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s22;s23;s24;s25s30;s27s31;s28;s32;s35;s36s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s44;s48;/rC:;-.5,-.866,0;4.6603,11.9282,0;5.5263,11.4282,0;-1,1.7321,0;2.9282,10.9282,0;7.2583,12.4282,0;.5,-2.5981,0;-.5,2.5981,0;2.0622,11.4282,0;8.1244,11.9282,0;0,-3.4641,0;-2.2679,8.9282,0;-2.5,6.0622,0;12.4545,14.4282,0;-8,-3.4641,0;-.5,.866,0;3.7942,11.4282,0;0,-1.7321,0;6.3923,11.9282,0;-1,3.4641,0;1.1962,10.9282,0;8.9904,12.4282,0;-1,-3.4641,0;-1.4019,9.4282,0;-2,5.1962,0;11.5885,13.9282,0;-7,-3.4641,0;-1.5,4.3301,0;.3301,10.4282,0;9.8564,12.9282,0;-2,-3.4641,0;-.5359,9.9282,0;10.7224,13.4282,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-5.0981,2.8301,0;-5.5981,3.6962,0;-3.134,7.4282,0;-4.866,6.4282,0;-4,6.9282,0;-4.5981,1.9641,0;-3.134,9.4282,0;-2,6.9282,0;-7.4641,4.9282,0;-7.0981,6.2942,0;-2.2679,7.9282,0;-3.5,6.0622,0;-6.0981,4.5622,0;-5.732,5.9282,0;-6.5981,5.4282,0;.5,0,0;-1,-.866,0;4.6603,12.4282,0;5.5263,10.9282,0;-1.5,1.7321,0;2.9282,10.4282,0;7.2583,12.9282,0;1,-2.5981,0;0,2.5981,0;2.0622,11.9282,0;8.1244,11.4282,0;.25,-3.8971,0;12.2045,14.8612,0;12.7045,13.9952,0;12.8875,14.6782,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;4.0442,10.9952,0;3.5442,11.8612,0;.433,-1.4821,0;-.433,-1.9821,0;6.1423,12.3612,0;6.6423,11.4952,0;-1.433,3.2141,0;-.567,3.7141,0;1.4462,10.4952,0;.9462,11.3612,0;8.7404,12.8612,0;9.2404,11.9952,0;-1,-2.9641,0;-1,-3.9641,0;-1.6519,9.8612,0;-1.1519,8.9952,0;-1.567,5.4462,0;-2.433,4.9462,0;11.8385,13.4952,0;11.3385,14.3612,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;.5801,9.9952,0;.0801,10.8612,0;9.6064,13.3612,0;10.1064,12.4952,0;-2,-2.9641,0;-2,-3.9641,0;-.7859,10.3612,0;-.2859,9.4952,0;10.9724,12.9952,0;10.4724,13.8612,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-4.6651,3.0801,0;-5.5311,2.5801,0;-6.0311,3.4462,0;-5.1651,3.9462,0;-3.384,7.8612,0;-2.884,6.9952,0;-4.616,5.9952,0;-5.116,6.8612,0;-4.25,7.3612,0;-4.0981,1.9641,0;-4.8481,1.5311,0;-7.5981,6.2942,0;
Duplicates	ChEBI189955_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189955_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189955_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189955_s0_p0.sdf