CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179134_s0 (95182)

Formula C₃₈H₇₁O₁₀P

MW 718.95

InChIKey FOABLTNFLFNMFL-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 41

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.14

logP 9.4428

PSA 158.63

MR 200.721

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -600.80407

PM7_Total_Energy_ev -8759.90665

PM7_Electronic_Energy_ev -99620.4242

PM7_Dipole_Debye 4.44484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 743.61

PM7_COSMO_Volue_cubic_ang 993.4

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 2.6961446001514986

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-dodecanoyloxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C38H71O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,35-36,39-40H,3-10,12,14,17-34H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C38H71O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,35-36,39-40H,3-10,12,14,17-34H2,1-2H3,(H,43,44)/b13-11-,16-15-/t35-,36+/m0/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,44,41,45,47,48,46,49/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s27;s28;s29s31;;;;;s33s35;s34s36;d5;d6;;s33;s37;;s5s34;s6s38;s35;s36;d41s44s47s48;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;s38;s42;s43;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,.2321,0;2,-5.1962,0;11.134,-10.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,-.7679,0;1.5,-4.3301,0;11.134,-9.7679,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,-1.7679,0;1,-3.4641,0;11.134,-8.7679,0;2.5,2.5981,0;6.5,2.5981,0;11.134,-2.7679,0;11.134,-7.7679,0;3.5,2.5981,0;5.5,2.5981,0;11.134,-3.7679,0;11.134,-6.7679,0;4.5,2.5981,0;11.134,-4.7679,0;11.134,-5.7679,0;15,-2.2679,0;11,1.7321,0;15,-.2679,0;13,1.7321,0;15,-1.2679,0;12,1.7321,0;10,3.4641,0;10.268,.7321,0;16,1.7321,0;15,-3.2679,0;16,-1.2679,0;15,2.7321,0;10,1.7321,0;12,.7321,0;15,.7321,0;14,1.7321,0;15,1.7321,0;.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;10.634,-10.7679,0;11.634,-10.7679,0;11.134,-11.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;10.634,-.7679,0;11.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,-9.7679,0;10.634,-9.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;10.634,-1.7679,0;11.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,-8.7679,0;10.634,-8.7679,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,-2.7679,0;11.634,-2.7679,0;11.634,-7.7679,0;10.634,-7.7679,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,-3.7679,0;11.634,-3.7679,0;11.634,-6.7679,0;10.634,-6.7679,0;4.5,2.0981,0;4.5,3.0981,0;10.634,-4.7679,0;11.634,-4.7679,0;11.634,-5.7679,0;10.634,-5.7679,0;14.5,-2.2679,0;15.5,-2.2679,0;11,2.2321,0;11,1.2321,0;15.5,-.2679,0;14.5,-.2679,0;13,1.2321,0;13,2.2321,0;14.5,-1.2679,0;12,2.2321,0;14.567,-3.5179,0;16.25,-1.701,0;15.433,2.9821,0;

Duplicates ChEBI179134_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179134_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179134_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179134_s0.sdf

Formula	C₃₈H₇₁O₁₀P
MW	718.95
InChIKey	FOABLTNFLFNMFL-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	41
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.14
logP	9.4428
PSA	158.63
MR	200.721
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-600.80407
PM7_Total_Energy_ev	-8759.90665
PM7_Electronic_Energy_ev	-99620.4242
PM7_Dipole_Debye	4.44484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	743.61
PM7_COSMO_Volue_cubic_ang	993.4
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	2.6961446001514986
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-dodecanoyloxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C38H71O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,35-36,39-40H,3-10,12,14,17-34H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C38H71O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,35-36,39-40H,3-10,12,14,17-34H2,1-2H3,(H,43,44)/b13-11-,16-15-/t35-,36+/m0/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,44,41,45,47,48,46,49/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s27;s28;s29s31;;;;;s33s35;s34s36;d5;d6;;s33;s37;;s5s34;s6s38;s35;s36;d41s44s47s48;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;s38;s42;s43;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,.2321,0;2,-5.1962,0;11.134,-10.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,-.7679,0;1.5,-4.3301,0;11.134,-9.7679,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,-1.7679,0;1,-3.4641,0;11.134,-8.7679,0;2.5,2.5981,0;6.5,2.5981,0;11.134,-2.7679,0;11.134,-7.7679,0;3.5,2.5981,0;5.5,2.5981,0;11.134,-3.7679,0;11.134,-6.7679,0;4.5,2.5981,0;11.134,-4.7679,0;11.134,-5.7679,0;15,-2.2679,0;11,1.7321,0;15,-.2679,0;13,1.7321,0;15,-1.2679,0;12,1.7321,0;10,3.4641,0;10.268,.7321,0;16,1.7321,0;15,-3.2679,0;16,-1.2679,0;15,2.7321,0;10,1.7321,0;12,.7321,0;15,.7321,0;14,1.7321,0;15,1.7321,0;.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;10.634,-10.7679,0;11.634,-10.7679,0;11.134,-11.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;10.634,-.7679,0;11.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,-9.7679,0;10.634,-9.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;10.634,-1.7679,0;11.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,-8.7679,0;10.634,-8.7679,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,-2.7679,0;11.634,-2.7679,0;11.634,-7.7679,0;10.634,-7.7679,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,-3.7679,0;11.634,-3.7679,0;11.634,-6.7679,0;10.634,-6.7679,0;4.5,2.0981,0;4.5,3.0981,0;10.634,-4.7679,0;11.634,-4.7679,0;11.634,-5.7679,0;10.634,-5.7679,0;14.5,-2.2679,0;15.5,-2.2679,0;11,2.2321,0;11,1.2321,0;15.5,-.2679,0;14.5,-.2679,0;13,1.2321,0;13,2.2321,0;14.5,-1.2679,0;12,2.2321,0;14.567,-3.5179,0;16.25,-1.701,0;15.433,2.9821,0;
Duplicates	ChEBI179134_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179134_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179134_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179134_s0.sdf