CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184241_s0_p0 (98972)

Formula C₄₇H₈₀NO₁₀P

MW 850.12

InChIKey KQUCBTRVYDUHMT-SJKWCCHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 45

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 9.04

logP 12.8167

PSA 181.49

MR 244.244

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -552.57034

PM7_Total_Energy_ev -10171.4238

PM7_Electronic_Energy_ev -145567.69598

PM7_Dipole_Debye 2.64611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 749.06

PM7_COSMO_Volue_cubic_ang 1199.26

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.7608896918231918

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-nonadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=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/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H

InChI_3D 1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t43-,44+/m1/s1

AuxInfo 1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,2,4,40,20,38,6,36,8,34,22,32,10,30,12,28,24,25,26,44,45,43,47,46,13,14,15,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,2,4,40,20,38,6,36,8,34,22,32,10,30,12,28,24,25,26,44,45,43,47,46,13,14,15,48,49,50,53,51,54,52,55,58,57,56,59/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s14s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;;s15s43;s44s45;s46;d13;d14;d15;;s15;;s13s44;s14s47;s43;s45;d52s54s57s58;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s48;s53;s54;/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;9.866,23.9641,0;-.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;9.866,22.9641,0;9.866,7.9641,0;9.866,21.9641,0;9.866,8.9641,0;9.866,20.9641,0;9.866,9.9641,0;9.866,19.9641,0;9.866,10.9641,0;9.866,18.9641,0;9.866,11.9641,0;9.866,17.9641,0;9.866,12.9641,0;9.866,16.9641,0;9.866,13.9641,0;9.866,15.9641,0;9.866,14.9641,0;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;10.366,23.9641,0;9.366,23.9641,0;9.866,24.4641,0;-.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;9.366,22.9641,0;10.366,22.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,21.9641,0;10.366,21.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,20.9641,0;10.366,20.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,19.9641,0;10.366,19.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,18.9641,0;10.366,18.9641,0;10.366,11.9641,0;9.366,11.9641,0;9.366,17.9641,0;10.366,17.9641,0;10.366,12.9641,0;9.366,12.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,13.9641,0;9.366,13.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,14.9641,0;9.366,14.9641,0;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 ChEBI184241_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184241_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184241_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184241_s0_p0.sdf

Formula	C₄₇H₈₀NO₁₀P
MW	850.12
InChIKey	KQUCBTRVYDUHMT-SJKWCCHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	45
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	9.04
logP	12.8167
PSA	181.49
MR	244.244
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-552.57034
PM7_Total_Energy_ev	-10171.4238
PM7_Electronic_Energy_ev	-145567.69598
PM7_Dipole_Debye	2.64611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	749.06
PM7_COSMO_Volue_cubic_ang	1199.26
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.7608896918231918
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-nonadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=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/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D	1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t43-,44+/m1/s1
AuxInfo	1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,2,4,40,20,38,6,36,8,34,22,32,10,30,12,28,24,25,26,44,45,43,47,46,13,14,15,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,2,4,40,20,38,6,36,8,34,22,32,10,30,12,28,24,25,26,44,45,43,47,46,13,14,15,48,49,50,53,51,54,52,55,58,57,56,59/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s14s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;;s15s43;s44s45;s46;d13;d14;d15;;s15;;s13s44;s14s47;s43;s45;d52s54s57s58;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s48;s53;s54;/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;9.866,23.9641,0;-.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;9.866,22.9641,0;9.866,7.9641,0;9.866,21.9641,0;9.866,8.9641,0;9.866,20.9641,0;9.866,9.9641,0;9.866,19.9641,0;9.866,10.9641,0;9.866,18.9641,0;9.866,11.9641,0;9.866,17.9641,0;9.866,12.9641,0;9.866,16.9641,0;9.866,13.9641,0;9.866,15.9641,0;9.866,14.9641,0;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;10.366,23.9641,0;9.366,23.9641,0;9.866,24.4641,0;-.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;9.366,22.9641,0;10.366,22.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,21.9641,0;10.366,21.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,20.9641,0;10.366,20.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,19.9641,0;10.366,19.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,18.9641,0;10.366,18.9641,0;10.366,11.9641,0;9.366,11.9641,0;9.366,17.9641,0;10.366,17.9641,0;10.366,12.9641,0;9.366,12.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,13.9641,0;9.366,13.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,14.9641,0;9.366,14.9641,0;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	ChEBI184241_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184241_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184241_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184241_s0_p0.sdf