CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187798_s0_p0 (102199)

Formula C₃₇H₆₄NO₈P

MW 681.89

InChIKey KKYYCRKKXHZGCD-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 35

Unbranched_Chain 17

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 8.3

logP 10.0766

PSA 144.19

MR 194.876

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.45977

PM7_Total_Energy_ev -8135.83943

PM7_Electronic_Energy_ev -96107.10757

PM7_Dipole_Debye 4.27063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 697.91

PM7_COSMO_Volue_cubic_ang 957.24

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.664352811065069

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

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

InChI 1/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-/m1/s1

AuxInfo 1/1/N:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,30,8,32,19,31,25,28,29,22,23,33,34,35,36,37,11,12,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,30,8,32,19,31,25,28,29,22,23,33,34,35,36,37,11,12,38,39,40,42,41,43,45,46,44,47/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20s24;s21;s22;s23s25;s27;s28;s30s31;;s33;;;s35s36;s33;d11;d12;;;s11s35;s12s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s35;s36;s36;s37;s38;s38;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,13.5981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;8.5,17.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,14.5981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,16.5981,0;4,3.4641,0;8.5,15.5981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;9.366,10.0981,0;9.366,8.0981,0;9.366,9.0981,0;5.5,-.4019,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,13.3481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,17.5981,0;8,17.5981,0;8.5,18.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,14.5981,0;8,14.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,16.5981,0;9,16.5981,0;4,2.9641,0;4,3.9641,0;9,15.5981,0;8,15.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,9.0981,0;9.866,9.0981,0;5.5,.0981,0;5.5,-.9019,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;9.75,-.8349,0;

Duplicates ChEBI187798_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p0.sdf

Formula	C₃₇H₆₄NO₈P
MW	681.89
InChIKey	KKYYCRKKXHZGCD-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	35
Unbranched_Chain	17
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	8.3
logP	10.0766
PSA	144.19
MR	194.876
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.45977
PM7_Total_Energy_ev	-8135.83943
PM7_Electronic_Energy_ev	-96107.10757
PM7_Dipole_Debye	4.27063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	697.91
PM7_COSMO_Volue_cubic_ang	957.24
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.664352811065069
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-/m1/s1
AuxInfo	1/1/N:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,30,8,32,19,31,25,28,29,22,23,33,34,35,36,37,11,12,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,30,8,32,19,31,25,28,29,22,23,33,34,35,36,37,11,12,38,39,40,42,41,43,45,46,44,47/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20s24;s21;s22;s23s25;s27;s28;s30s31;;s33;;;s35s36;s33;d11;d12;;;s11s35;s12s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s35;s36;s36;s37;s38;s38;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,13.5981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;8.5,17.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,14.5981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,16.5981,0;4,3.4641,0;8.5,15.5981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;9.366,10.0981,0;9.366,8.0981,0;9.366,9.0981,0;5.5,-.4019,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,13.3481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,17.5981,0;8,17.5981,0;8.5,18.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,14.5981,0;8,14.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,16.5981,0;9,16.5981,0;4,2.9641,0;4,3.9641,0;9,15.5981,0;8,15.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,9.0981,0;9.866,9.0981,0;5.5,.0981,0;5.5,-.9019,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;9.75,-.8349,0;
Duplicates	ChEBI187798_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p0.sdf