CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184281_s0 (99020)

Formula C₄₈H₇₈NO₈P

MW 828.12

InChIKey VIMPHGVJPCSNPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 40

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

logP 12.3486

PSA 118.17

MR 245.524

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.45075

PM7_Total_Energy_ev -9672.3312

PM7_Electronic_Energy_ev -135025.57284

PM7_Dipole_Debye 17.08077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 785.99

PM7_COSMO_Volue_cubic_ang 1187.01

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 2.6901615446285407

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-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]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)CCCCC=CCC=CCC=CCCCCC

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

InChI 1/C48H78NO8P/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/h8,10,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,9,11-13,18-19,23,27,29,32,35,37-45H2,1-5H3

InChI_3D 1S/C48H78NO8P/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/h8,10,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,9,11-13,18-19,23,27,29,32,35,37-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-,36-34-/t46-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,33,39,15,43,11,41,29,36,7,18,5,14,27,32,3,10,1,26,2,4,9,28,6,31,8,13,30,17,12,35,16,40,34,42,37,38,44,45,46,47,48,19,20,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19s34;s20;s22;s35;s36;s38s40;s39s41;;s44;;;s46s47;s23s24s25s44;;d19;d20;;s19s46;s20s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;10,14.1962,0;10.866,14.6962,0;-5,-1.7321,0;4,3.4641,0;10,12.1962,0;10.866,16.6962,0;-5.5,-2.5981,0;4.5,4.3301,0;9.134,11.6962,0;11.732,17.1962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;11.732,22.1962,0;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;10,13.1962,0;10.866,15.6962,0;-5,-3.4641,0;5.5,4.3301,0;9.134,10.6962,0;11.732,18.1962,0;6.5,4.3301,0;9.134,7.6962,0;11.732,21.1962,0;9.134,9.6962,0;11.732,19.1962,0;9.134,8.6962,0;11.732,20.1962,0;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;9.567,14.4462,0;11.299,14.4462,0;-5.25,-1.299,0;4.25,3.0311,0;10.433,11.9462,0;10.433,16.9462,0;-6,-2.5981,0;4.25,4.7631,0;8.701,11.9462,0;12.1651,16.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;11.232,22.1962,0;12.232,22.1962,0;11.732,22.6962,0;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;10.5,13.1962,0;9.5,13.1962,0;10.366,15.6962,0;11.366,15.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.634,10.6962,0;8.634,10.6962,0;11.232,18.1962,0;12.232,18.1962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;12.232,21.1962,0;11.232,21.1962,0;9.634,9.6962,0;8.634,9.6962,0;11.232,19.1962,0;12.232,19.1962,0;8.634,8.6962,0;9.634,8.6962,0;12.232,20.1962,0;11.232,20.1962,0;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 ChEBI184281_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184281_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184281_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184281_s0.sdf

Formula	C₄₈H₇₈NO₈P
MW	828.12
InChIKey	VIMPHGVJPCSNPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	40
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
logP	12.3486
PSA	118.17
MR	245.524
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.45075
PM7_Total_Energy_ev	-9672.3312
PM7_Electronic_Energy_ev	-135025.57284
PM7_Dipole_Debye	17.08077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	785.99
PM7_COSMO_Volue_cubic_ang	1187.01
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	2.6901615446285407
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-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]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)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H78NO8P/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/h8,10,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,9,11-13,18-19,23,27,29,32,35,37-45H2,1-5H3
InChI_3D	1S/C48H78NO8P/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/h8,10,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,9,11-13,18-19,23,27,29,32,35,37-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-,36-34-/t46-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,33,39,15,43,11,41,29,36,7,18,5,14,27,32,3,10,1,26,2,4,9,28,6,31,8,13,30,17,12,35,16,40,34,42,37,38,44,45,46,47,48,19,20,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19s34;s20;s22;s35;s36;s38s40;s39s41;;s44;;;s46s47;s23s24s25s44;;d19;d20;;s19s46;s20s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;10,14.1962,0;10.866,14.6962,0;-5,-1.7321,0;4,3.4641,0;10,12.1962,0;10.866,16.6962,0;-5.5,-2.5981,0;4.5,4.3301,0;9.134,11.6962,0;11.732,17.1962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;11.732,22.1962,0;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;10,13.1962,0;10.866,15.6962,0;-5,-3.4641,0;5.5,4.3301,0;9.134,10.6962,0;11.732,18.1962,0;6.5,4.3301,0;9.134,7.6962,0;11.732,21.1962,0;9.134,9.6962,0;11.732,19.1962,0;9.134,8.6962,0;11.732,20.1962,0;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;9.567,14.4462,0;11.299,14.4462,0;-5.25,-1.299,0;4.25,3.0311,0;10.433,11.9462,0;10.433,16.9462,0;-6,-2.5981,0;4.25,4.7631,0;8.701,11.9462,0;12.1651,16.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;11.232,22.1962,0;12.232,22.1962,0;11.732,22.6962,0;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;10.5,13.1962,0;9.5,13.1962,0;10.366,15.6962,0;11.366,15.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.634,10.6962,0;8.634,10.6962,0;11.232,18.1962,0;12.232,18.1962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;12.232,21.1962,0;11.232,21.1962,0;9.634,9.6962,0;8.634,9.6962,0;11.232,19.1962,0;12.232,19.1962,0;8.634,8.6962,0;9.634,8.6962,0;12.232,20.1962,0;11.232,20.1962,0;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	ChEBI184281_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184281_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184281_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184281_s0.sdf