CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185163_s0_p7 (99823)

Formula C₄₉H₈₀NO₈P

MW 842.15

InChIKey NKVSHDDWYXEVGI-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.84

logP 11.5671

PSA 122.61

MR 252.11

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.34119

PM7_Total_Energy_ev -9822.56513

PM7_Electronic_Energy_ev -142895.34722

PM7_Dipole_Debye 16.16832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 706.97

PM7_COSMO_Volue_cubic_ang 1207.95

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.3486990566037735

OPENEYE_Name 2-(dimethylammonio)ethyl [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)([O-])OCC[NH+](C)C

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH+](C)C)O

InChI 1/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/f/h50H

InChI_3D 1S/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/p+1/b9-7-,15-13-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-,38-36-/t47-/m0/s1

AuxInfo 1/1/N:21,22,23,24,32,38,15,41,11,43,28,44,7,42,5,40,26,35,3,18,1,14,25,2,31,4,10,27,9,6,30,8,13,29,17,12,34,16,39,33,36,37,45,46,47,48,49,19,20,50,51,52,53,54,55,57,58,56,59/E:(3,4)(53,54)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s33;s22;s34s36;s35;s38;s40;s41;s42s43;;s45;;;s47s48;s23s24s45;d19;d20;;;s19s47;s20s49;s46;s48;d53s54s57s58;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;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;s48;s49;s50;/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;2,1.7321,0;9,10.732,0;8.134,11.232,0;-5,-1.7321,0;4,1.7321,0;9,8.732,0;8.134,13.232,0;-5.5,-2.5981,0;4.5,2.5981,0;9.866,8.232,0;7.268,13.732,0;9.866,4.232,0;7.5,2.5981,0;-4.5,-4.3301,0;7.268,21.732,0;8,-5.268,0;9,-6.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,9.732,0;8.134,12.232,0;-5,-3.4641,0;5.5,2.5981,0;9.866,7.232,0;7.268,14.732,0;9.866,5.232,0;6.5,2.5981,0;7.268,20.732,0;9.866,6.232,0;7.268,15.732,0;7.268,19.732,0;7.268,16.732,0;7.268,18.732,0;7.268,17.732,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;10.7321,3.732,0;8,3.4641,0;8,-1.268,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;9.433,10.982,0;7.701,10.982,0;-5.25,-1.299,0;4.25,1.299,0;8.567,8.482,0;8.567,13.482,0;-6,-2.5981,0;4.25,3.0311,0;10.299,8.482,0;6.8349,13.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.768,21.732,0;6.768,21.732,0;7.268,22.232,0;8,-4.768,0;8,-5.768,0;7.5,-5.268,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.5,9.732,0;9.5,9.732,0;8.634,12.232,0;7.634,12.232,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;9.366,7.232,0;10.366,7.232,0;7.768,14.732,0;6.768,14.732,0;10.366,5.232,0;9.366,5.232,0;6.5,3.0981,0;6.5,2.0981,0;6.768,20.732,0;7.768,20.732,0;9.366,6.232,0;10.366,6.232,0;7.768,15.732,0;6.768,15.732,0;6.768,19.732,0;7.768,19.732,0;7.768,16.732,0;6.768,16.732,0;6.768,18.732,0;7.768,18.732,0;7.768,17.732,0;6.768,17.732,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;9.5,-5.268,0;

Duplicates ChEBI185163_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p7.sdf

Formula	C₄₉H₈₀NO₈P
MW	842.15
InChIKey	NKVSHDDWYXEVGI-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.84
logP	11.5671
PSA	122.61
MR	252.11
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.34119
PM7_Total_Energy_ev	-9822.56513
PM7_Electronic_Energy_ev	-142895.34722
PM7_Dipole_Debye	16.16832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	706.97
PM7_COSMO_Volue_cubic_ang	1207.95
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.3486990566037735
OPENEYE_Name	2-(dimethylammonio)ethyl [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)([O-])OCC[NH+](C)C
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH+](C)C)O
InChI	1/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/f/h50H
InChI_3D	1S/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/p+1/b9-7-,15-13-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-,38-36-/t47-/m0/s1
AuxInfo	1/1/N:21,22,23,24,32,38,15,41,11,43,28,44,7,42,5,40,26,35,3,18,1,14,25,2,31,4,10,27,9,6,30,8,13,29,17,12,34,16,39,33,36,37,45,46,47,48,49,19,20,50,51,52,53,54,55,57,58,56,59/E:(3,4)(53,54)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s33;s22;s34s36;s35;s38;s40;s41;s42s43;;s45;;;s47s48;s23s24s45;d19;d20;;;s19s47;s20s49;s46;s48;d53s54s57s58;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;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;s48;s49;s50;/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;2,1.7321,0;9,10.732,0;8.134,11.232,0;-5,-1.7321,0;4,1.7321,0;9,8.732,0;8.134,13.232,0;-5.5,-2.5981,0;4.5,2.5981,0;9.866,8.232,0;7.268,13.732,0;9.866,4.232,0;7.5,2.5981,0;-4.5,-4.3301,0;7.268,21.732,0;8,-5.268,0;9,-6.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,9.732,0;8.134,12.232,0;-5,-3.4641,0;5.5,2.5981,0;9.866,7.232,0;7.268,14.732,0;9.866,5.232,0;6.5,2.5981,0;7.268,20.732,0;9.866,6.232,0;7.268,15.732,0;7.268,19.732,0;7.268,16.732,0;7.268,18.732,0;7.268,17.732,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;10.7321,3.732,0;8,3.4641,0;8,-1.268,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;9.433,10.982,0;7.701,10.982,0;-5.25,-1.299,0;4.25,1.299,0;8.567,8.482,0;8.567,13.482,0;-6,-2.5981,0;4.25,3.0311,0;10.299,8.482,0;6.8349,13.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.768,21.732,0;6.768,21.732,0;7.268,22.232,0;8,-4.768,0;8,-5.768,0;7.5,-5.268,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.5,9.732,0;9.5,9.732,0;8.634,12.232,0;7.634,12.232,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;9.366,7.232,0;10.366,7.232,0;7.768,14.732,0;6.768,14.732,0;10.366,5.232,0;9.366,5.232,0;6.5,3.0981,0;6.5,2.0981,0;6.768,20.732,0;7.768,20.732,0;9.366,6.232,0;10.366,6.232,0;7.768,15.732,0;6.768,15.732,0;6.768,19.732,0;7.768,19.732,0;7.768,16.732,0;6.768,16.732,0;6.768,18.732,0;7.768,18.732,0;7.768,17.732,0;6.768,17.732,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;9.5,-5.268,0;
Duplicates	ChEBI185163_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p7.sdf