CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187344 (101773)

Formula C₂₂H₃₉O₇P

MW 446.52

InChIKey BOUZMDJRRNOZRJ-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 23

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 0

XLogP3 0

XLogP 4.28

logP 4.9794

PSA 123.1

MR 120.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.16994

PM7_Total_Energy_ev -5474.82934

PM7_Electronic_Energy_ev -48750.08199

PM7_Dipole_Debye 4.02868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 452.27

PM7_COSMO_Volue_cubic_ang 597.07

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 2.5127234042553193

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (10~{Z},13~{Z},16~{Z})-nonadeca-10,13,16-trienoate

SMILES C(=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CC=CCC

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

InChI 1/C22H39O7P/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/h3-4,6-7,9-10,21,23H,2,5,8,11-20H2,1H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C22H39O7P/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/h3-4,6-7,9-10,21,23H,2,5,8,11-20H2,1H3,(H2,25,26,27)/b4-3-,7-6-,10-9-/t21-/m1/s1

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,19,17,15,13,20,21,22,7,25,23,24,26,27,28,29,30/E:(25,26,27)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,19,17,15,13,20,21,22,7,25,23,26,27,24,28,29,30/E:(25,26)/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16;s17s18;;;s20s21;d7;;s22;;;s7s20;s21;d24s26s27s29;s1;s2;s3;s4;s5;s6;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;s25;s26;s27;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4.5,-11.2583,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;4,-10.3923,0;1,-5.1962,0;3.5,-9.5263,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;6,-12.1244,0;7,-13.8564,0;6.5,-12.9904,0;4,-12.1244,0;8.5,-16.4545,0;7.366,-12.4904,0;7.134,-16.0885,0;8.866,-15.0885,0;5.5,-11.2583,0;7.5,-14.7224,0;8,-15.5885,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.567,-10.6423,0;4.433,-10.1423,0;1.433,-4.9462,0;.567,-5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,-5.8122,0;1.067,-6.3122,0;2.567,-8.9103,0;3.433,-8.4103,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;5.567,-12.3744,0;6.433,-11.8744,0;7.433,-13.6064,0;6.567,-14.1064,0;6.067,-13.2404,0;7.366,-11.9904,0;7.134,-16.5885,0;8.866,-14.5885,0;

Duplicates ChEBI187344

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187344.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187344.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187344.sdf

Formula	C₂₂H₃₉O₇P
MW	446.52
InChIKey	BOUZMDJRRNOZRJ-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	23
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	0
XLogP3	0
XLogP	4.28
logP	4.9794
PSA	123.1
MR	120.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.16994
PM7_Total_Energy_ev	-5474.82934
PM7_Electronic_Energy_ev	-48750.08199
PM7_Dipole_Debye	4.02868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	452.27
PM7_COSMO_Volue_cubic_ang	597.07
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	2.5127234042553193
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (10~{Z},13~{Z},16~{Z})-nonadeca-10,13,16-trienoate
SMILES	C(=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C22H39O7P/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/h3-4,6-7,9-10,21,23H,2,5,8,11-20H2,1H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C22H39O7P/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/h3-4,6-7,9-10,21,23H,2,5,8,11-20H2,1H3,(H2,25,26,27)/b4-3-,7-6-,10-9-/t21-/m1/s1
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,19,17,15,13,20,21,22,7,25,23,24,26,27,28,29,30/E:(25,26,27)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,19,17,15,13,20,21,22,7,25,23,26,27,24,28,29,30/E:(25,26)/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16;s17s18;;;s20s21;d7;;s22;;;s7s20;s21;d24s26s27s29;s1;s2;s3;s4;s5;s6;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;s25;s26;s27;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4.5,-11.2583,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;4,-10.3923,0;1,-5.1962,0;3.5,-9.5263,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;6,-12.1244,0;7,-13.8564,0;6.5,-12.9904,0;4,-12.1244,0;8.5,-16.4545,0;7.366,-12.4904,0;7.134,-16.0885,0;8.866,-15.0885,0;5.5,-11.2583,0;7.5,-14.7224,0;8,-15.5885,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.567,-10.6423,0;4.433,-10.1423,0;1.433,-4.9462,0;.567,-5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,-5.8122,0;1.067,-6.3122,0;2.567,-8.9103,0;3.433,-8.4103,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;5.567,-12.3744,0;6.433,-11.8744,0;7.433,-13.6064,0;6.567,-14.1064,0;6.067,-13.2404,0;7.366,-11.9904,0;7.134,-16.5885,0;8.866,-14.5885,0;
Duplicates	ChEBI187344
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187344.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187344.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187344.sdf