CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187659 (102069)

Formula C₂₂H₄₃O₇P

MW 450.55

InChIKey PBTCGPITOGPANY-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 25

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 5.4274

PSA 123.1

MR 121.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.21587

PM7_Total_Energy_ev -5530.32515

PM7_Electronic_Energy_ev -51334.11001

PM7_Dipole_Debye 2.93235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 467.41

PM7_COSMO_Volue_cubic_ang 614.01

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 2.6547825517993457

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)O

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

InChI 1/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/b11-10-/t21-/m1/s1

AuxInfo 1/1/N:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,3,25,23,24,26,27,28,29,30/E:(25,26,27)/F:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,3,25,23,26,27,24,28,29,30/E:(25,26)/rA:73cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;;;s20s21;d3;;s22;;;s3s20;s21;d24s26s27s29;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s25;s26;s27;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-3.5,7.7942,0;-8,12.1244,0;-6.866,8.1603,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.866,7.6603,0;-6.634,12.2583,0;-8.366,10.2583,0;

Duplicates ChEBI187659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187659.sdf

Formula	C₂₂H₄₃O₇P
MW	450.55
InChIKey	PBTCGPITOGPANY-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	25
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	5.4274
PSA	123.1
MR	121.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.21587
PM7_Total_Energy_ev	-5530.32515
PM7_Electronic_Energy_ev	-51334.11001
PM7_Dipole_Debye	2.93235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	467.41
PM7_COSMO_Volue_cubic_ang	614.01
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	2.6547825517993457
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/b11-10-/t21-/m1/s1
AuxInfo	1/1/N:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,3,25,23,24,26,27,28,29,30/E:(25,26,27)/F:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,3,25,23,26,27,24,28,29,30/E:(25,26)/rA:73cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;;;s20s21;d3;;s22;;;s3s20;s21;d24s26s27s29;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s25;s26;s27;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-3.5,7.7942,0;-8,12.1244,0;-6.866,8.1603,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.866,7.6603,0;-6.634,12.2583,0;-8.366,10.2583,0;
Duplicates	ChEBI187659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187659.sdf