CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179129_s0 (95179)

Formula C₃₈H₇₁O₁₀P

MW 718.95

InChIKey BCWWDWIJORDPRN-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 17

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 -607.07125

PM7_Total_Energy_ev -8759.89743

PM7_Electronic_Energy_ev -108359.31776

PM7_Dipole_Debye 6.16274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 673.06

PM7_COSMO_Volue_cubic_ang 1011.37

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 2.5933687566418704

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

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

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

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,44,41,45,47,48,46,49/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30s31;;;;;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;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,14.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,13.2321,0;9.866,9.2321,0;9.866,12.2321,0;9.866,10.2321,0;9.866,11.2321,0;5,-1.2679,0;9,2.7321,0;7,-1.2679,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;4,-1.2679,0;6,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.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;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,15.2321,0;10.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,11.2321,0;10.366,11.2321,0;5,-.7679,0;5,-1.7679,0;9.5,2.7321,0;8.5,2.7321,0;7,-1.7679,0;7,-.7679,0;8.5,.7321,0;9.5,.7321,0;6,-.7679,0;9.5,1.7321,0;3.75,-.8349,0;5.567,-2.5179,0;10.25,-1.701,0;

Duplicates ChEBI179129_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179129_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179129_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179129_s0.sdf

Formula	C₃₈H₇₁O₁₀P
MW	718.95
InChIKey	BCWWDWIJORDPRN-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	17
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	-607.07125
PM7_Total_Energy_ev	-8759.89743
PM7_Electronic_Energy_ev	-108359.31776
PM7_Dipole_Debye	6.16274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	673.06
PM7_COSMO_Volue_cubic_ang	1011.37
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	2.5933687566418704
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C38H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,35-36,39-40H,3-10,12,14-15,18-34H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C38H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,35-36,39-40H,3-10,12,14-15,18-34H2,1-2H3,(H,43,44)/b13-11-,17-16-/t35-,36+/m0/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,44,41,45,47,48,46,49/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30s31;;;;;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;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,14.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,13.2321,0;9.866,9.2321,0;9.866,12.2321,0;9.866,10.2321,0;9.866,11.2321,0;5,-1.2679,0;9,2.7321,0;7,-1.2679,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;4,-1.2679,0;6,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.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;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,15.2321,0;10.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,11.2321,0;10.366,11.2321,0;5,-.7679,0;5,-1.7679,0;9.5,2.7321,0;8.5,2.7321,0;7,-1.7679,0;7,-.7679,0;8.5,.7321,0;9.5,.7321,0;6,-.7679,0;9.5,1.7321,0;3.75,-.8349,0;5.567,-2.5179,0;10.25,-1.701,0;
Duplicates	ChEBI179129_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179129_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179129_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179129_s0.sdf