CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184135_s0_p7 (98858)

Formula C₄₃H₇₄NO₈P

MW 764.03

InChIKey ZQNFRTKEBTVTHP-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.94

logP 10.7761

PSA 145.81

MR 224.501

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.95085

PM7_Total_Energy_ev -9007.11786

PM7_Electronic_Energy_ev -123531.03277

PM7_Dipole_Debye 7.99153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev 0.526

PM7_COSMO_Area_square_ang 662.05

PM7_COSMO_Volue_cubic_ang 1093.49

PM7_Electron_Affinity_ev -0.526

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -4.042

PM7_Electronigativity_ev 4.042

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 1.7882841506129596

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41H,3-10,15-16,20,24-25,27,29-40,44H2,1-2H3,(H,47,48)/f/h44H

InChI_3D 1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41H,3-10,15-16,20,24-25,27,29-40,44H2,1-2H3,(H,47,48)/p+1/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t41-/m1/s1

AuxInfo 1/1/N:16,15,28,27,36,35,31,30,23,22,11,10,7,6,19,18,3,2,4,20,1,8,12,17,24,5,32,9,37,21,38,29,33,34,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26s29;s27s30;s28s31;s32;s33s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;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;s44;s44;s44;/rC:;-.5,-.866,0;5.134,14.2321,0;6,13.7321,0;-1,1.7321,0;-2.5,-.866,0;5.134,16.232,0;6,11.7321,0;-.5,2.5981,0;-3,-1.7321,0;4.2679,16.732,0;6.866,11.2321,0;6.866,4.2321,0;4.5,2.5981,0;-.5,-6.0622,0;4.2679,21.732,0;-.5,.866,0;-1.5,-.866,0;5.134,15.2321,0;6,12.7321,0;.5,2.5981,0;-2.5,-2.5981,0;4.2679,17.732,0;6.866,10.2321,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;4.2679,20.732,0;1.5,2.5981,0;-2,-3.4641,0;4.2679,18.732,0;6.866,9.2321,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;4.2679,19.732,0;6.866,8.2321,0;6.866,7.2321,0;6,-4.2679,0;6,-3.2679,0;6,2.7321,0;6,.7321,0;6,1.7321,0;6,-5.2679,0;7.7321,3.7321,0;5,3.4641,0;5,-1.2679,0;7,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-2.2679,0;6,-.2679,0;6,-1.2679,0;.5,0,0;-.25,-1.299,0;4.701,13.9821,0;6.433,13.9821,0;-1.5,1.7321,0;-2.75,-.433,0;5.567,16.482,0;5.567,11.4821,0;-.75,3.0311,0;-3.5,-1.7321,0;3.8349,16.482,0;7.299,11.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;4.7679,21.732,0;3.7679,21.732,0;4.2679,22.232,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;5.634,15.2321,0;4.634,15.2321,0;5.5,12.7321,0;6.5,12.7321,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;4.7679,17.732,0;3.7679,17.732,0;6.366,10.2321,0;7.366,10.2321,0;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;3.7679,20.732,0;4.7679,20.732,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4.7679,18.732,0;3.7679,18.732,0;6.366,9.2321,0;7.366,9.2321,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;3.7679,19.732,0;4.7679,19.732,0;6.366,8.2321,0;7.366,8.2321,0;7.366,7.2321,0;6.366,7.2321,0;5.5,-4.2679,0;6.5,-4.2679,0;6.5,-3.2679,0;5.5,-3.2679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;

Duplicates ChEBI184135_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184135_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184135_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184135_s0_p7.sdf

Formula	C₄₃H₇₄NO₈P
MW	764.03
InChIKey	ZQNFRTKEBTVTHP-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.94
logP	10.7761
PSA	145.81
MR	224.501
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.95085
PM7_Total_Energy_ev	-9007.11786
PM7_Electronic_Energy_ev	-123531.03277
PM7_Dipole_Debye	7.99153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	0.526
PM7_COSMO_Area_square_ang	662.05
PM7_COSMO_Volue_cubic_ang	1093.49
PM7_Electron_Affinity_ev	-0.526
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-4.042
PM7_Electronigativity_ev	4.042
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	1.7882841506129596
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41H,3-10,15-16,20,24-25,27,29-40,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D	1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41H,3-10,15-16,20,24-25,27,29-40,44H2,1-2H3,(H,47,48)/p+1/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t41-/m1/s1
AuxInfo	1/1/N:16,15,28,27,36,35,31,30,23,22,11,10,7,6,19,18,3,2,4,20,1,8,12,17,24,5,32,9,37,21,38,29,33,34,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26s29;s27s30;s28s31;s32;s33s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;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;s44;s44;s44;/rC:;-.5,-.866,0;5.134,14.2321,0;6,13.7321,0;-1,1.7321,0;-2.5,-.866,0;5.134,16.232,0;6,11.7321,0;-.5,2.5981,0;-3,-1.7321,0;4.2679,16.732,0;6.866,11.2321,0;6.866,4.2321,0;4.5,2.5981,0;-.5,-6.0622,0;4.2679,21.732,0;-.5,.866,0;-1.5,-.866,0;5.134,15.2321,0;6,12.7321,0;.5,2.5981,0;-2.5,-2.5981,0;4.2679,17.732,0;6.866,10.2321,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;4.2679,20.732,0;1.5,2.5981,0;-2,-3.4641,0;4.2679,18.732,0;6.866,9.2321,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;4.2679,19.732,0;6.866,8.2321,0;6.866,7.2321,0;6,-4.2679,0;6,-3.2679,0;6,2.7321,0;6,.7321,0;6,1.7321,0;6,-5.2679,0;7.7321,3.7321,0;5,3.4641,0;5,-1.2679,0;7,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-2.2679,0;6,-.2679,0;6,-1.2679,0;.5,0,0;-.25,-1.299,0;4.701,13.9821,0;6.433,13.9821,0;-1.5,1.7321,0;-2.75,-.433,0;5.567,16.482,0;5.567,11.4821,0;-.75,3.0311,0;-3.5,-1.7321,0;3.8349,16.482,0;7.299,11.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;4.7679,21.732,0;3.7679,21.732,0;4.2679,22.232,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;5.634,15.2321,0;4.634,15.2321,0;5.5,12.7321,0;6.5,12.7321,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;4.7679,17.732,0;3.7679,17.732,0;6.366,10.2321,0;7.366,10.2321,0;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;3.7679,20.732,0;4.7679,20.732,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4.7679,18.732,0;3.7679,18.732,0;6.366,9.2321,0;7.366,9.2321,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;3.7679,19.732,0;4.7679,19.732,0;6.366,8.2321,0;7.366,8.2321,0;7.366,7.2321,0;6.366,7.2321,0;5.5,-4.2679,0;6.5,-4.2679,0;6.5,-3.2679,0;5.5,-3.2679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;
Duplicates	ChEBI184135_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184135_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184135_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184135_s0_p7.sdf