CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187789 (102195)

Formula C₄₀H₇₅O₈P

MW 715

InChIKey NRNLKXOYZYFYEY-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 41

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 13.4

logP 12.0158

PSA 129.17

MR 208.088

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.91688

PM7_Total_Energy_ev -8470.01742

PM7_Electronic_Energy_ev -105540.59597

PM7_Dipole_Debye 3.03092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 719.93

PM7_COSMO_Volue_cubic_ang 1019.92

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.6467347137901127

OPENEYE_Name [(2~{R})-2-pentadecanoyloxy-3-phosphonooxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C40H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,38H,3-10,12,14-16,19-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,38H,3-10,12,14-16,19-37H2,1-2H3,(H2,43,44,45)/b13-11-,18-17-/t38-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,37,2,4,11,17,22,26,30,35,34,31,32,27,28,23,24,18,19,12,13,38,39,40,5,6,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,37,2,4,11,17,22,26,30,35,34,31,32,27,28,23,24,18,19,12,13,38,39,40,5,6,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35s36;;;s38s39;d5;d6;;;;s5s38;s6s40;s39;d43s44s45s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;13.134,-13.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-12.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-11.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-10.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-9.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-8.7679,0;5.5,2.5981,0;13.134,-5.7679,0;13.134,-7.7679,0;13.134,-6.7679,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;12,3.4641,0;12.268,.7321,0;18,1.7321,0;17,2.7321,0;17,.7321,0;12,1.7321,0;14,.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,-13.7679,0;13.634,-13.7679,0;13.134,-14.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-12.7679,0;12.634,-12.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-11.7679,0;12.634,-11.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-10.7679,0;12.634,-10.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-9.7679,0;12.634,-9.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-8.7679,0;12.634,-8.7679,0;5.5,2.0981,0;5.5,3.0981,0;12.634,-5.7679,0;13.634,-5.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;12.634,-6.7679,0;13.634,-6.7679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;17.433,2.9821,0;16.567,.4821,0;

Duplicates ChEBI187789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187789.sdf

Formula	C₄₀H₇₅O₈P
MW	715
InChIKey	NRNLKXOYZYFYEY-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	41
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	13.4
logP	12.0158
PSA	129.17
MR	208.088
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.91688
PM7_Total_Energy_ev	-8470.01742
PM7_Electronic_Energy_ev	-105540.59597
PM7_Dipole_Debye	3.03092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	719.93
PM7_COSMO_Volue_cubic_ang	1019.92
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.6467347137901127
OPENEYE_Name	[(2~{R})-2-pentadecanoyloxy-3-phosphonooxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C40H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,38H,3-10,12,14-16,19-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,38H,3-10,12,14-16,19-37H2,1-2H3,(H2,43,44,45)/b13-11-,18-17-/t38-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,37,2,4,11,17,22,26,30,35,34,31,32,27,28,23,24,18,19,12,13,38,39,40,5,6,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,37,2,4,11,17,22,26,30,35,34,31,32,27,28,23,24,18,19,12,13,38,39,40,5,6,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35s36;;;s38s39;d5;d6;;;;s5s38;s6s40;s39;d43s44s45s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;13.134,-13.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-12.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-11.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-10.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-9.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-8.7679,0;5.5,2.5981,0;13.134,-5.7679,0;13.134,-7.7679,0;13.134,-6.7679,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;12,3.4641,0;12.268,.7321,0;18,1.7321,0;17,2.7321,0;17,.7321,0;12,1.7321,0;14,.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,-13.7679,0;13.634,-13.7679,0;13.134,-14.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-12.7679,0;12.634,-12.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-11.7679,0;12.634,-11.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-10.7679,0;12.634,-10.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-9.7679,0;12.634,-9.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-8.7679,0;12.634,-8.7679,0;5.5,2.0981,0;5.5,3.0981,0;12.634,-5.7679,0;13.634,-5.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;12.634,-6.7679,0;13.634,-6.7679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;17.433,2.9821,0;16.567,.4821,0;
Duplicates	ChEBI187789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187789.sdf