CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191602_s0_p7 (105382)

Formula C₄₆H₇₈NO₈P

MW 804.1

InChIKey RHNNAWMZFGNIAU-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.78

logP 11.2836

PSA 134.78

MR 238.543

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.02889

PM7_Total_Energy_ev -9428.86289

PM7_Electronic_Energy_ev -127511.62231

PM7_Dipole_Debye 10.11762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 773.97

PM7_COSMO_Volue_cubic_ang 1131.15

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.0778881778741867

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH2+]C

Canonical_SMILES CCCCC/C=C/C/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH2+]C)O

InChI 1/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/f/h47H

InChI_3D 1S/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/p+1/b14-12-,15-13-,20-18-,23-22-,24-19-,29-27-,35-33-/t44-/m0/s1

AuxInfo 1/1/N:17,18,19,31,32,37,38,33,34,26,27,12,13,8,9,23,24,6,10,4,21,2,1,14,20,28,3,35,5,39,22,41,7,40,11,36,25,29,30,42,43,44,45,46,15,16,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15;s16s25;s17;s18;s26;s27;s28;s29;s31s33;s32s34;s35;s36;s39s40;;s42;;;s44s45;s19s42;d15;d16;;;s15s44;s16s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;6.5,15.5981,0;6.5,13.5981,0;2,3.4641,0;2,-5.1962,0;5.634,16.0981,0;7.366,13.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;5.634,21.0981,0;6.5,-5.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;6.5,14.5981,0;3,3.4641,0;2.5,-6.0622,0;5.634,17.0981,0;7.366,12.0981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;5.634,20.0981,0;3,-6.9282,0;5.634,18.0981,0;7.366,11.0981,0;7.366,7.0981,0;3.5,-7.7942,0;5.634,19.0981,0;7.366,10.0981,0;7.366,8.0981,0;7.366,9.0981,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;6.5,-4.4019,0;8.2321,4.5981,0;5.5,4.3301,0;5.5,-.4019,0;7.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,-1.4019,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;6.933,15.8481,0;6.067,13.3481,0;1.75,3.8971,0;2.25,-4.7631,0;5.201,15.8481,0;7.799,13.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;6.134,21.0981,0;5.134,21.0981,0;5.634,21.5981,0;6,-5.4019,0;7,-5.4019,0;6.5,-5.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,14.5981,0;7,14.5981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;6.134,17.0981,0;5.134,17.0981,0;6.866,12.0981,0;7.866,12.0981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;5.134,20.0981,0;6.134,20.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;6.134,18.0981,0;5.134,18.0981,0;6.866,11.0981,0;7.866,11.0981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;5.134,19.0981,0;6.134,19.0981,0;6.866,10.0981,0;7.866,10.0981,0;7.866,8.0981,0;6.866,8.0981,0;6.866,9.0981,0;7.866,9.0981,0;6,-3.4019,0;7,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;7,-4.4019,0;6,-4.4019,0;

Duplicates ChEBI191602_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p7.sdf

Formula	C₄₆H₇₈NO₈P
MW	804.1
InChIKey	RHNNAWMZFGNIAU-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.78
logP	11.2836
PSA	134.78
MR	238.543
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.02889
PM7_Total_Energy_ev	-9428.86289
PM7_Electronic_Energy_ev	-127511.62231
PM7_Dipole_Debye	10.11762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	773.97
PM7_COSMO_Volue_cubic_ang	1131.15
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.0778881778741867
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH2+]C
Canonical_SMILES	CCCCC/C=C/C/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI	1/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/f/h47H
InChI_3D	1S/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/p+1/b14-12-,15-13-,20-18-,23-22-,24-19-,29-27-,35-33-/t44-/m0/s1
AuxInfo	1/1/N:17,18,19,31,32,37,38,33,34,26,27,12,13,8,9,23,24,6,10,4,21,2,1,14,20,28,3,35,5,39,22,41,7,40,11,36,25,29,30,42,43,44,45,46,15,16,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15;s16s25;s17;s18;s26;s27;s28;s29;s31s33;s32s34;s35;s36;s39s40;;s42;;;s44s45;s19s42;d15;d16;;;s15s44;s16s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;6.5,15.5981,0;6.5,13.5981,0;2,3.4641,0;2,-5.1962,0;5.634,16.0981,0;7.366,13.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;5.634,21.0981,0;6.5,-5.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;6.5,14.5981,0;3,3.4641,0;2.5,-6.0622,0;5.634,17.0981,0;7.366,12.0981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;5.634,20.0981,0;3,-6.9282,0;5.634,18.0981,0;7.366,11.0981,0;7.366,7.0981,0;3.5,-7.7942,0;5.634,19.0981,0;7.366,10.0981,0;7.366,8.0981,0;7.366,9.0981,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;6.5,-4.4019,0;8.2321,4.5981,0;5.5,4.3301,0;5.5,-.4019,0;7.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,-1.4019,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;6.933,15.8481,0;6.067,13.3481,0;1.75,3.8971,0;2.25,-4.7631,0;5.201,15.8481,0;7.799,13.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;6.134,21.0981,0;5.134,21.0981,0;5.634,21.5981,0;6,-5.4019,0;7,-5.4019,0;6.5,-5.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,14.5981,0;7,14.5981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;6.134,17.0981,0;5.134,17.0981,0;6.866,12.0981,0;7.866,12.0981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;5.134,20.0981,0;6.134,20.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;6.134,18.0981,0;5.134,18.0981,0;6.866,11.0981,0;7.866,11.0981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;5.134,19.0981,0;6.134,19.0981,0;6.866,10.0981,0;7.866,10.0981,0;7.866,8.0981,0;6.866,8.0981,0;6.866,9.0981,0;7.866,9.0981,0;6,-3.4019,0;7,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;7,-4.4019,0;6,-4.4019,0;
Duplicates	ChEBI191602_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p7.sdf