CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187265 (101702)

Formula C₃₂H₅₉O₈P

MW 602.79

InChIKey YPZSTAAQNZFGRR-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 33

Unbranched_Chain 16

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 9.45

logP 8.895

PSA 129.17

MR 169.632

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.98757

PM7_Total_Energy_ev -7270.3507

PM7_Electronic_Energy_ev -85017.5744

PM7_Dipole_Debye 3.39668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.699

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 562.34

PM7_COSMO_Volue_cubic_ang 849.23

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.699

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.806316410061802

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)COP(=O)(O)O

InChI 1/C32H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30H,3-8,10,12-13,16-29H2,1-2H3,(H2,35,36,37)/f/h35-36H

InChI_3D 1S/C32H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30H,3-8,10,12-13,16-29H2,1-2H3,(H2,35,36,37)/b11-9-,15-14-/t30-/m1/s1

AuxInfo 1/1/N:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,31,32,5,6,33,34,35,36,37,38,40,39,41/E:(35,36,37)/F:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,31,32,5,6,33,34,36,37,35,38,40,39,41/E:(35,36)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27s28;;;s30s31;d5;d6;;;;s5s30;s6s32;s31;d35s36s37s40;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;s36;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,15.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,14.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,13.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,12.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,11.2321,0;9.866,9.2321,0;9.866,10.2321,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;8,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,15.2321,0;9.366,15.2321,0;9.866,15.7321,0;-.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;1.433,-3.2141,0;.567,-3.7141,0;9.366,14.2321,0;10.366,14.2321,0;.933,-2.3481,0;.067,-2.8481,0;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;9.366,13.2321,0;10.366,13.2321,0;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;9.366,12.2321,0;10.366,12.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,10.2321,0;10.366,10.2321,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;10.25,-1.701,0;7.75,-.8349,0;

Duplicates ChEBI187265

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187265.sdf

Formula	C₃₂H₅₉O₈P
MW	602.79
InChIKey	YPZSTAAQNZFGRR-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	33
Unbranched_Chain	16
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	9.45
logP	8.895
PSA	129.17
MR	169.632
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.98757
PM7_Total_Energy_ev	-7270.3507
PM7_Electronic_Energy_ev	-85017.5744
PM7_Dipole_Debye	3.39668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.699
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	562.34
PM7_COSMO_Volue_cubic_ang	849.23
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.699
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.806316410061802
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)COP(=O)(O)O
InChI	1/C32H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30H,3-8,10,12-13,16-29H2,1-2H3,(H2,35,36,37)/f/h35-36H
InChI_3D	1S/C32H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30H,3-8,10,12-13,16-29H2,1-2H3,(H2,35,36,37)/b11-9-,15-14-/t30-/m1/s1
AuxInfo	1/1/N:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,31,32,5,6,33,34,35,36,37,38,40,39,41/E:(35,36,37)/F:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,31,32,5,6,33,34,36,37,35,38,40,39,41/E:(35,36)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27s28;;;s30s31;d5;d6;;;;s5s30;s6s32;s31;d35s36s37s40;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;s36;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,15.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,14.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,13.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,12.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,11.2321,0;9.866,9.2321,0;9.866,10.2321,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;8,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,15.2321,0;9.366,15.2321,0;9.866,15.7321,0;-.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;1.433,-3.2141,0;.567,-3.7141,0;9.366,14.2321,0;10.366,14.2321,0;.933,-2.3481,0;.067,-2.8481,0;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;9.366,13.2321,0;10.366,13.2321,0;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;9.366,12.2321,0;10.366,12.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,10.2321,0;10.366,10.2321,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;10.25,-1.701,0;7.75,-.8349,0;
Duplicates	ChEBI187265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187265.sdf