CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184132_s0 (98854)

Formula C₄₈H₈₀NO₈P

MW 830.14

InChIKey CRMDHZOCLIGOEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 41

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.66

logP 12.5726

PSA 118.17

MR 245.998

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.30245

PM7_Total_Energy_ev -9700.42856

PM7_Electronic_Energy_ev -136932.2301

PM7_Dipole_Debye 17.40817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 751.15

PM7_COSMO_Volue_cubic_ang 1193.56

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.7472577374599787

OPENEYE_Name [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=C/C/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30,34,36,46H,6-7,9,11-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3

InChI_3D 1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30,34,36,46H,6-7,9,11-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,30,36,13,40,9,37,27,32,7,15,5,11,25,29,3,12,1,24,2,4,16,26,6,33,8,38,28,41,10,43,14,42,31,39,34,35,44,45,46,47,48,17,18,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17s31;s18;s20;s32;s33;s35;s36s37;s38;s39;s41s42;;s44;;;s46s47;s21s22s23s44;;d17;d18;;s17s46;s18s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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;s46;s47;s47;s48;/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;10,17.1962,0;10,15.1962,0;-5.5,-2.5981,0;4.5,4.3301,0;10.866,17.6962,0;9.134,14.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10.866,22.6962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;10,16.1962,0;-5,-3.4641,0;5.5,4.3301,0;10.866,18.6962,0;9.134,13.6962,0;6.5,4.3301,0;9.134,7.6962,0;10.866,21.6962,0;10.866,19.6962,0;9.134,12.6962,0;9.134,8.6962,0;10.866,20.6962,0;9.134,11.6962,0;9.134,9.6962,0;9.134,10.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;9.567,17.4462,0;10.433,14.9462,0;-6,-2.5981,0;4.25,4.7631,0;11.299,17.4462,0;8.701,14.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,22.6962,0;11.366,22.6962,0;10.866,23.1962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.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;3,3.9641,0;3,2.9641,0;10.5,16.1962,0;9.5,16.1962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,18.6962,0;11.366,18.6962,0;9.634,13.6962,0;8.634,13.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;11.366,21.6962,0;10.366,21.6962,0;10.366,19.6962,0;11.366,19.6962,0;9.634,12.6962,0;8.634,12.6962,0;8.634,8.6962,0;9.634,8.6962,0;11.366,20.6962,0;10.366,20.6962,0;9.634,11.6962,0;8.634,11.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,10.6962,0;8.634,10.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;

Duplicates ChEBI184132_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184132_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184132_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184132_s0.sdf

Formula	C₄₈H₈₀NO₈P
MW	830.14
InChIKey	CRMDHZOCLIGOEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	41
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.66
logP	12.5726
PSA	118.17
MR	245.998
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.30245
PM7_Total_Energy_ev	-9700.42856
PM7_Electronic_Energy_ev	-136932.2301
PM7_Dipole_Debye	17.40817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	751.15
PM7_COSMO_Volue_cubic_ang	1193.56
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.7472577374599787
OPENEYE_Name	[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=C/C/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30,34,36,46H,6-7,9,11-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3
InChI_3D	1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30,34,36,46H,6-7,9,11-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,30,36,13,40,9,37,27,32,7,15,5,11,25,29,3,12,1,24,2,4,16,26,6,33,8,38,28,41,10,43,14,42,31,39,34,35,44,45,46,47,48,17,18,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17s31;s18;s20;s32;s33;s35;s36s37;s38;s39;s41s42;;s44;;;s46s47;s21s22s23s44;;d17;d18;;s17s46;s18s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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;s46;s47;s47;s48;/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;10,17.1962,0;10,15.1962,0;-5.5,-2.5981,0;4.5,4.3301,0;10.866,17.6962,0;9.134,14.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10.866,22.6962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;10,16.1962,0;-5,-3.4641,0;5.5,4.3301,0;10.866,18.6962,0;9.134,13.6962,0;6.5,4.3301,0;9.134,7.6962,0;10.866,21.6962,0;10.866,19.6962,0;9.134,12.6962,0;9.134,8.6962,0;10.866,20.6962,0;9.134,11.6962,0;9.134,9.6962,0;9.134,10.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;9.567,17.4462,0;10.433,14.9462,0;-6,-2.5981,0;4.25,4.7631,0;11.299,17.4462,0;8.701,14.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,22.6962,0;11.366,22.6962,0;10.866,23.1962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.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;3,3.9641,0;3,2.9641,0;10.5,16.1962,0;9.5,16.1962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,18.6962,0;11.366,18.6962,0;9.634,13.6962,0;8.634,13.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;11.366,21.6962,0;10.366,21.6962,0;10.366,19.6962,0;11.366,19.6962,0;9.634,12.6962,0;8.634,12.6962,0;8.634,8.6962,0;9.634,8.6962,0;11.366,20.6962,0;10.366,20.6962,0;9.634,11.6962,0;8.634,11.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,10.6962,0;8.634,10.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;
Duplicates	ChEBI184132_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184132_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184132_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184132_s0.sdf