CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18187_s0_p0 (6880)

Formula C₂₀H₄₂O₇P₂

MW 456.5

InChIKey ITPLBNCCPZSWEU-HBAFCJMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 7.38

logP 6.5981

PSA 132.91

MR 120.762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -493.84595

PM7_Total_Energy_ev -5448.96231

PM7_Electronic_Energy_ev -43837.52264

PM7_Dipole_Debye 2.6147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 511.23

PM7_COSMO_Volue_cubic_ang 586.92

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.8313523532388665

OPENEYE_Name phosphono [(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl] hydrogen phosphate

SMILES C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C

InChI 1/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H

InChI_3D 1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/t18-,19-/m1/s1

AuxInfo 1/1/N:4,5,7,6,3,11,12,10,14,15,17,16,13,9,1,8,18,20,19,2,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:4,5,7,6,3,11,12,10,14,15,17,16,13,9,1,8,18,20,19,2,23,24,21,25,22,26,27,28,29/E:(1,2)(21,22)/rA:71cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;;s1;s2;s9;;;s10;s11;s11;s12;s12;s4s5s14;s6s13s16;s7s15s17;;;;;;s8;;d21s23s24s27;d22s25s26s27;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;/rC:;-.5,-.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;1.0981,4.0981,0;-2.366,2.0981,0;.7321,2.7321,0;-.2679,4.4641,0;-2,3.4641,0;-1,1.7321,0;-.634,3.0981,0;.2321,3.5981,0;-1.5,2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;1.2321,2.732,0;-.7679,4.4641,0;-2.5,3.4641,0;

Duplicates ChEBI18187_s0_p0;ChEBI75837_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18187_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18187_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18187_s0_p0.sdf

Formula	C₂₀H₄₂O₇P₂
MW	456.5
InChIKey	ITPLBNCCPZSWEU-HBAFCJMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	7.38
logP	6.5981
PSA	132.91
MR	120.762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-493.84595
PM7_Total_Energy_ev	-5448.96231
PM7_Electronic_Energy_ev	-43837.52264
PM7_Dipole_Debye	2.6147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	511.23
PM7_COSMO_Volue_cubic_ang	586.92
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.8313523532388665
OPENEYE_Name	phosphono [(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl] hydrogen phosphate
SMILES	C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C
InChI	1/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H
InChI_3D	1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/t18-,19-/m1/s1
AuxInfo	1/1/N:4,5,7,6,3,11,12,10,14,15,17,16,13,9,1,8,18,20,19,2,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:4,5,7,6,3,11,12,10,14,15,17,16,13,9,1,8,18,20,19,2,23,24,21,25,22,26,27,28,29/E:(1,2)(21,22)/rA:71cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;;s1;s2;s9;;;s10;s11;s11;s12;s12;s4s5s14;s6s13s16;s7s15s17;;;;;;s8;;d21s23s24s27;d22s25s26s27;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;/rC:;-.5,-.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;1.0981,4.0981,0;-2.366,2.0981,0;.7321,2.7321,0;-.2679,4.4641,0;-2,3.4641,0;-1,1.7321,0;-.634,3.0981,0;.2321,3.5981,0;-1.5,2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;1.2321,2.732,0;-.7679,4.4641,0;-2.5,3.4641,0;
Duplicates	ChEBI18187_s0_p0;ChEBI75837_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18187_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18187_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18187_s0_p0.sdf