CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186811 (101300)

Formula C₃₈H₆₉O₈P

MW 684.93

InChIKey RTHHPJNFLVVKMU-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 19

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 11.35

logP 11.0116

PSA 129.17

MR 198

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.49911

PM7_Total_Energy_ev -8142.43268

PM7_Electronic_Energy_ev -91793.82595

PM7_Dipole_Debye 1.03362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 742.11

PM7_COSMO_Volue_cubic_ang 962.94

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.7435670421912968

OPENEYE_Name [(1~{R})-1-[[(~{Z})-pentadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,36H,3-10,15-16,19-35H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,36H,3-10,15-16,19-35H2,1-2H3,(H2,41,42,43)/b13-11-,14-12-,18-17-/t36-/m1/s1

AuxInfo 1/1/N:9,10,18,19,26,27,20,22,12,14,3,5,1,6,11,15,2,4,13,21,28,23,32,29,35,33,34,30,31,24,25,16,17,36,37,38,7,8,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:9,10,18,19,26,27,20,22,12,14,3,5,1,6,11,15,2,4,13,21,28,23,32,29,35,33,34,30,31,24,25,16,17,36,37,38,7,8,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19s22;s21;s23;s24;s25;s28;s29s30;s31;s32s34;;;s36s37;d7;d8;;;;s7s36;s8s38;s37;d41s42s43s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,12.7321,0;11.866,12.2321,0;11.866,4.2321,0;9.5,2.5981,0;2,-5.1962,0;11,17.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,13.7321,0;11.866,11.2321,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11,16.7321,0;.5,-2.5981,0;1.5,2.5981,0;11,14.7321,0;11.866,10.2321,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11,15.7321,0;2.5,2.5981,0;11.866,9.2321,0;11.866,7.2321,0;6.5,2.5981,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;4.5,2.5981,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;12,-1.2679,0;10,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.567,12.4821,0;12.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.5,17.7321,0;10.5,17.7321,0;11,18.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.5,13.7321,0;10.5,13.7321,0;11.366,11.2321,0;12.366,11.2321,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;10.5,16.7321,0;11.5,16.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;11.5,14.7321,0;10.5,14.7321,0;11.366,10.2321,0;12.366,10.2321,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,15.7321,0;11.5,15.7321,0;2.5,2.0981,0;2.5,3.0981,0;11.366,9.2321,0;12.366,9.2321,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;11.366,8.2321,0;12.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;12.25,-1.701,0;9.75,-.8349,0;

Duplicates ChEBI186811

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186811.sdf

Formula	C₃₈H₆₉O₈P
MW	684.93
InChIKey	RTHHPJNFLVVKMU-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	19
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	11.35
logP	11.0116
PSA	129.17
MR	198
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.49911
PM7_Total_Energy_ev	-8142.43268
PM7_Electronic_Energy_ev	-91793.82595
PM7_Dipole_Debye	1.03362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	742.11
PM7_COSMO_Volue_cubic_ang	962.94
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.7435670421912968
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-pentadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,36H,3-10,15-16,19-35H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,36H,3-10,15-16,19-35H2,1-2H3,(H2,41,42,43)/b13-11-,14-12-,18-17-/t36-/m1/s1
AuxInfo	1/1/N:9,10,18,19,26,27,20,22,12,14,3,5,1,6,11,15,2,4,13,21,28,23,32,29,35,33,34,30,31,24,25,16,17,36,37,38,7,8,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:9,10,18,19,26,27,20,22,12,14,3,5,1,6,11,15,2,4,13,21,28,23,32,29,35,33,34,30,31,24,25,16,17,36,37,38,7,8,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19s22;s21;s23;s24;s25;s28;s29s30;s31;s32s34;;;s36s37;d7;d8;;;;s7s36;s8s38;s37;d41s42s43s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,12.7321,0;11.866,12.2321,0;11.866,4.2321,0;9.5,2.5981,0;2,-5.1962,0;11,17.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,13.7321,0;11.866,11.2321,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11,16.7321,0;.5,-2.5981,0;1.5,2.5981,0;11,14.7321,0;11.866,10.2321,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11,15.7321,0;2.5,2.5981,0;11.866,9.2321,0;11.866,7.2321,0;6.5,2.5981,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;4.5,2.5981,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;12,-1.2679,0;10,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.567,12.4821,0;12.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.5,17.7321,0;10.5,17.7321,0;11,18.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.5,13.7321,0;10.5,13.7321,0;11.366,11.2321,0;12.366,11.2321,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;10.5,16.7321,0;11.5,16.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;11.5,14.7321,0;10.5,14.7321,0;11.366,10.2321,0;12.366,10.2321,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,15.7321,0;11.5,15.7321,0;2.5,2.0981,0;2.5,3.0981,0;11.366,9.2321,0;12.366,9.2321,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;11.366,8.2321,0;12.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;12.25,-1.701,0;9.75,-.8349,0;
Duplicates	ChEBI186811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186811.sdf