CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36475 (11850)

Formula C₂₁H₃₉O₇P

MW 434.51

InChIKey YZKFNNQAEBNCEN-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.2455

PSA 119.94

MR 116.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.17122

PM7_Total_Energy_ev -5352.90239

PM7_Electronic_Energy_ev -46671.82915

PM7_Dipole_Debye 3.11421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 461.5

PM7_COSMO_Volue_cubic_ang 576.67

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 9.247

PM7_Global_Hardness_ev 4.6235

PM7_Global_Softness_ev 0.21628636314480373

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.155875

PM7_Electrophilicity_ev 2.69547488374608

OPENEYE_Name (2-oxo-3-phosphonooxy-propyl) (~{Z})-octadec-9-enoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OCC(=O)COP(=O)(O)O

InChI 1/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-

AuxInfo 1/1/N:5,11,15,19,21,17,13,7,2,1,6,12,16,20,18,14,10,8,9,3,4,22,23,24,25,26,27,28,29/E:(24,25,26)/F:5,11,15,19,21,17,13,7,2,1,6,12,16,20,18,14,10,8,9,3,4,22,23,25,26,24,27,28,29/E:(24,25)/rA:68nCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16s18;s17s19;d3;d4;;;;s4s8;s9;d24s25s26s28;s1;s2;s5;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;s25;s26;/rC:;-.5,-.866,0;-6,8.6603,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,7.7942,0;-7,8.6603,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,9.5263,0;-3.5,7.7942,0;-10,8.6603,0;-9,9.6603,0;-9,7.6603,0;-5,6.9282,0;-8,8.6603,0;-9,8.6603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-7,8.1603,0;-7,9.1603,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.433,9.9103,0;-8.567,7.4103,0;

Duplicates ChEBI36475

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36475.sdf

Formula	C₂₁H₃₉O₇P
MW	434.51
InChIKey	YZKFNNQAEBNCEN-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.2455
PSA	119.94
MR	116.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.17122
PM7_Total_Energy_ev	-5352.90239
PM7_Electronic_Energy_ev	-46671.82915
PM7_Dipole_Debye	3.11421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	461.5
PM7_COSMO_Volue_cubic_ang	576.67
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	9.247
PM7_Global_Hardness_ev	4.6235
PM7_Global_Softness_ev	0.21628636314480373
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.155875
PM7_Electrophilicity_ev	2.69547488374608
OPENEYE_Name	(2-oxo-3-phosphonooxy-propyl) (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(=O)COP(=O)(O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OCC(=O)COP(=O)(O)O
InChI	1/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-
AuxInfo	1/1/N:5,11,15,19,21,17,13,7,2,1,6,12,16,20,18,14,10,8,9,3,4,22,23,24,25,26,27,28,29/E:(24,25,26)/F:5,11,15,19,21,17,13,7,2,1,6,12,16,20,18,14,10,8,9,3,4,22,23,25,26,24,27,28,29/E:(24,25)/rA:68nCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16s18;s17s19;d3;d4;;;;s4s8;s9;d24s25s26s28;s1;s2;s5;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;s25;s26;/rC:;-.5,-.866,0;-6,8.6603,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,7.7942,0;-7,8.6603,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,9.5263,0;-3.5,7.7942,0;-10,8.6603,0;-9,9.6603,0;-9,7.6603,0;-5,6.9282,0;-8,8.6603,0;-9,8.6603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-7,8.1603,0;-7,9.1603,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.433,9.9103,0;-8.567,7.4103,0;
Duplicates	ChEBI36475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36475.sdf