CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187642_s0_p0 (102052)

Formula C₄₃H₇₄NO₈P

MW 764.03

InChIKey VRBJSZDBPQLNEM-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 -448.35582

PM7_Total_Energy_ev -9007.68363

PM7_Electronic_Energy_ev -123373.27336

PM7_Dipole_Debye 2.4768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 678.53

PM7_COSMO_Volue_cubic_ang 1101.3

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 2.814469451931716

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

InChI 1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41H,3-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41H,3-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1

AuxInfo 1/1/N:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,3,24,18,32,5,36,9,38,21,37,29,33,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,3,24,18,32,5,36,9,38,21,37,29,33,25,26,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s22;s23;s24;s26;s27s30;s28s31;s32;s33;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-9.5,11.134,0;-9.5,9.134,0;-3,-1.7321,0;2,3.4641,0;-10.366,11.634,0;-8.634,8.634,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-10.366,16.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-9.5,10.134,0;-4,-1.7321,0;3,3.4641,0;-10.366,12.634,0;-8.634,7.634,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-10.366,15.634,0;-5,-1.7321,0;4,3.4641,0;-10.366,13.634,0;-8.634,6.634,0;-8.634,2.634,0;5,3.4641,0;-10.366,14.634,0;-8.634,5.634,0;-8.634,3.634,0;-8.634,4.634,0;-12.5,2.134,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-9.067,11.384,0;-9.933,8.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-10.799,11.384,0;-8.201,8.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9.866,16.634,0;-10.866,16.634,0;-10.366,17.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-10,10.134,0;-9,10.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9.866,12.634,0;-10.866,12.634,0;-9.134,7.634,0;-8.134,7.634,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-10.866,15.634,0;-9.866,15.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9.866,13.634,0;-10.866,13.634,0;-9.134,6.634,0;-8.134,6.634,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-10.866,14.634,0;-9.866,14.634,0;-9.134,5.634,0;-8.134,5.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,4.634,0;-8.134,4.634,0;-12,2.134,0;-13,2.134,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-12.933,-2.116,0;

Duplicates ChEBI187642_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p0.sdf

Formula	C₄₃H₇₄NO₈P
MW	764.03
InChIKey	VRBJSZDBPQLNEM-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	-448.35582
PM7_Total_Energy_ev	-9007.68363
PM7_Electronic_Energy_ev	-123373.27336
PM7_Dipole_Debye	2.4768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	678.53
PM7_COSMO_Volue_cubic_ang	1101.3
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	2.814469451931716
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41H,3-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41H,3-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
AuxInfo	1/1/N:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,3,24,18,32,5,36,9,38,21,37,29,33,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,3,24,18,32,5,36,9,38,21,37,29,33,25,26,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s22;s23;s24;s26;s27s30;s28s31;s32;s33;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-9.5,11.134,0;-9.5,9.134,0;-3,-1.7321,0;2,3.4641,0;-10.366,11.634,0;-8.634,8.634,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-10.366,16.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-9.5,10.134,0;-4,-1.7321,0;3,3.4641,0;-10.366,12.634,0;-8.634,7.634,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-10.366,15.634,0;-5,-1.7321,0;4,3.4641,0;-10.366,13.634,0;-8.634,6.634,0;-8.634,2.634,0;5,3.4641,0;-10.366,14.634,0;-8.634,5.634,0;-8.634,3.634,0;-8.634,4.634,0;-12.5,2.134,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-9.067,11.384,0;-9.933,8.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-10.799,11.384,0;-8.201,8.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9.866,16.634,0;-10.866,16.634,0;-10.366,17.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-10,10.134,0;-9,10.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9.866,12.634,0;-10.866,12.634,0;-9.134,7.634,0;-8.134,7.634,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-10.866,15.634,0;-9.866,15.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9.866,13.634,0;-10.866,13.634,0;-9.134,6.634,0;-8.134,6.634,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-10.866,14.634,0;-9.866,14.634,0;-9.134,5.634,0;-8.134,5.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,4.634,0;-8.134,4.634,0;-12,2.134,0;-13,2.134,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-12.933,-2.116,0;
Duplicates	ChEBI187642_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187642_s0_p0.sdf