CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187372_s0_p0 (101803)

Formula C₄₀H₆₆NO₁₀P

MW 751.94

InChIKey FXWFFEUZEXTYPJ-NKLPNJHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 38

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.58

logP 10.086

PSA 181.49

MR 210.595

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -518.10663

PM7_Total_Energy_ev -9121.80012

PM7_Electronic_Energy_ev -119588.13452

PM7_Dipole_Debye 3.60935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 664.09

PM7_COSMO_Volue_cubic_ang 1017.5

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 2.8184826505484666

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N

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

InChI 1/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H

InChI_3D 1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t36-,37+/m1/s1

AuxInfo 1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,19,3,1,18,2,4,20,6,8,34,22,32,10,30,12,28,24,25,26,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,19,3,1,18,2,4,20,6,8,34,22,32,10,30,12,28,24,25,26,37,38,36,40,39,13,14,15,41,42,43,46,44,47,45,48,51,50,49,52/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s14s24;s17;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;9.866,16.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,15.9641,0;9.866,7.9641,0;9.866,14.9641,0;9.866,8.9641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,16.9641,0;9.366,16.9641,0;9.866,17.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;

Duplicates ChEBI187372_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p0.sdf

Formula	C₄₀H₆₆NO₁₀P
MW	751.94
InChIKey	FXWFFEUZEXTYPJ-NKLPNJHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	38
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.58
logP	10.086
PSA	181.49
MR	210.595
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-518.10663
PM7_Total_Energy_ev	-9121.80012
PM7_Electronic_Energy_ev	-119588.13452
PM7_Dipole_Debye	3.60935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	664.09
PM7_COSMO_Volue_cubic_ang	1017.5
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	2.8184826505484666
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t36-,37+/m1/s1
AuxInfo	1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,19,3,1,18,2,4,20,6,8,34,22,32,10,30,12,28,24,25,26,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,19,3,1,18,2,4,20,6,8,34,22,32,10,30,12,28,24,25,26,37,38,36,40,39,13,14,15,41,42,43,46,44,47,45,48,51,50,49,52/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s14s24;s17;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;9.866,16.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,15.9641,0;9.866,7.9641,0;9.866,14.9641,0;9.866,8.9641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,16.9641,0;9.366,16.9641,0;9.866,17.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;
Duplicates	ChEBI187372_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187372_s0_p0.sdf