CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36476 (11851)

Formula C₂₁H₄₁O₇P

MW 436.52

InChIKey GTPATKZCXDKGQS-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 24

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 6.13

logP 5.4695

PSA 119.94

MR 116.618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.96873

PM7_Total_Energy_ev -5380.76367

PM7_Electronic_Energy_ev -38824.21907

PM7_Dipole_Debye 3.04149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 534.14

PM7_COSMO_Volue_cubic_ang 562.14

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.851427104722793

OPENEYE_Name (2-oxo-3-phosphonooxy-propyl) octadecanoate

SMILES C(=O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O

InChI 1/C21H41O7P/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/h2-19H2,1H3,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C21H41O7P/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/h2-19H2,1H3,(H2,24,25,26)

AuxInfo 1/1/N:3,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,5,1,2,22,23,24,25,26,27,28,29/E:(24,25,26)/F:3,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,5,1,2,22,23,25,26,24,27,28,29/E:(24,25)/rA:70nCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d1;d2;;;;s2s4;s5;d24s25s26s28;s3;s3;s3;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;s25;s26;/rC:;-.5,-2.5981,0;16.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;15.5,-2.5981,0;1.5,-2.5981,0;14.5,-2.5981,0;2.5,-2.5981,0;13.5,-2.5981,0;3.5,-2.5981,0;12.5,-2.5981,0;4.5,-2.5981,0;11.5,-2.5981,0;5.5,-2.5981,0;10.5,-2.5981,0;6.5,-2.5981,0;9.5,-2.5981,0;7.5,-2.5981,0;8.5,-2.5981,0;1,0,0;-1,-3.4641,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;16.5,-3.0981,0;16.5,-2.0981,0;17,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;.5,-3.0981,0;.5,-2.0981,0;15.5,-2.0981,0;15.5,-3.0981,0;1.5,-3.0981,0;1.5,-2.0981,0;14.5,-2.0981,0;14.5,-3.0981,0;2.5,-3.0981,0;2.5,-2.0981,0;13.5,-2.0981,0;13.5,-3.0981,0;3.5,-3.0981,0;3.5,-2.0981,0;12.5,-2.0981,0;12.5,-3.0981,0;4.5,-3.0981,0;4.5,-2.0981,0;11.5,-2.0981,0;11.5,-3.0981,0;5.5,-3.0981,0;5.5,-2.0981,0;10.5,-2.0981,0;10.5,-3.0981,0;6.5,-3.0981,0;6.5,-2.0981,0;9.5,-2.0981,0;9.5,-3.0981,0;7.5,-3.0981,0;7.5,-2.0981,0;8.5,-2.0981,0;8.5,-3.0981,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates ChEBI36476

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36476.sdf

Formula	C₂₁H₄₁O₇P
MW	436.52
InChIKey	GTPATKZCXDKGQS-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	24
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	6.13
logP	5.4695
PSA	119.94
MR	116.618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.96873
PM7_Total_Energy_ev	-5380.76367
PM7_Electronic_Energy_ev	-38824.21907
PM7_Dipole_Debye	3.04149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	534.14
PM7_COSMO_Volue_cubic_ang	562.14
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.851427104722793
OPENEYE_Name	(2-oxo-3-phosphonooxy-propyl) octadecanoate
SMILES	C(=O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O
InChI	1/C21H41O7P/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/h2-19H2,1H3,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C21H41O7P/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/h2-19H2,1H3,(H2,24,25,26)
AuxInfo	1/1/N:3,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,5,1,2,22,23,24,25,26,27,28,29/E:(24,25,26)/F:3,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,5,1,2,22,23,25,26,24,27,28,29/E:(24,25)/rA:70nCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d1;d2;;;;s2s4;s5;d24s25s26s28;s3;s3;s3;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;s25;s26;/rC:;-.5,-2.5981,0;16.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;15.5,-2.5981,0;1.5,-2.5981,0;14.5,-2.5981,0;2.5,-2.5981,0;13.5,-2.5981,0;3.5,-2.5981,0;12.5,-2.5981,0;4.5,-2.5981,0;11.5,-2.5981,0;5.5,-2.5981,0;10.5,-2.5981,0;6.5,-2.5981,0;9.5,-2.5981,0;7.5,-2.5981,0;8.5,-2.5981,0;1,0,0;-1,-3.4641,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;16.5,-3.0981,0;16.5,-2.0981,0;17,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;.5,-3.0981,0;.5,-2.0981,0;15.5,-2.0981,0;15.5,-3.0981,0;1.5,-3.0981,0;1.5,-2.0981,0;14.5,-2.0981,0;14.5,-3.0981,0;2.5,-3.0981,0;2.5,-2.0981,0;13.5,-2.0981,0;13.5,-3.0981,0;3.5,-3.0981,0;3.5,-2.0981,0;12.5,-2.0981,0;12.5,-3.0981,0;4.5,-3.0981,0;4.5,-2.0981,0;11.5,-2.0981,0;11.5,-3.0981,0;5.5,-3.0981,0;5.5,-2.0981,0;10.5,-2.0981,0;10.5,-3.0981,0;6.5,-3.0981,0;6.5,-2.0981,0;9.5,-2.0981,0;9.5,-3.0981,0;7.5,-3.0981,0;7.5,-2.0981,0;8.5,-2.0981,0;8.5,-3.0981,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	ChEBI36476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36476.sdf