CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183861_s0 (98619)

Formula C₂₁H₄₁O₅P

MW 404.53

InChIKey XXHOOMDZSRQLMD-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.71

logP 6.5563

PSA 74.8

MR 113.553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.71102

PM7_Total_Energy_ev -4788.88879

PM7_Electronic_Energy_ev -42171.65477

PM7_Dipole_Debye 4.37196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 441.49

PM7_COSMO_Volue_cubic_ang 564.29

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 9.65

PM7_Global_Hardness_ev 4.825

PM7_Global_Softness_ev 0.20725388601036268

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.20625

PM7_Electrophilicity_ev 2.4055050777202074

OPENEYE_Name (2~{S},4~{R})-2-hydroxy-4-[[(~{Z})-octadec-9-enoxy]methyl]-1,3,2$l^{5}-dioxaphospholane 2-oxide

SMILES C(=CCCCCCCCCOCC1COP(=O)(O1)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCOC[C@@H]1CO[P@@](=O)(O1)O

InChI 1/C21H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21/h9-10,21H,2-8,11-20H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21/h9-10,21H,2-8,11-20H2,1H3,(H,22,23)/b10-9-/t21-/m1/s1

AuxInfo 1/1/N:5,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,8,3,4,22,25,26,23,24,27/E:(22,23)/F:5,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,8,3,4,25,22,26,23,24,27/rA:68cCCCCCCCCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s4;s5;s6;s7;s9;s10;s11;s12;s13s15;s14;s17;s18;s19;s20;;s3;s4;;s8s21;d22s23s24s25;s1;s2;s3;s3;s4;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;/rC:-7.1957,11.1181,0;-6.1957,11.1195,0;;-.3065,.9519,0;-11.186,4.1843,0;-7.6945,10.2514,0;-5.6945,10.2541,0;-1.1836,2.4662,0;-10.6872,5.051,0;-8.1933,9.3846,0;-5.1933,9.3888,0;-10.1885,5.9177,0;-8.6921,8.5179,0;-4.6921,8.5235,0;-9.6897,6.7845,0;-9.1909,7.6512,0;-4.1909,7.6582,0;-3.6897,6.7928,0;-3.1885,5.9275,0;-2.6873,5.0622,0;-2.186,4.1969,0;1.814,1.8174,0;1.0014,0,0;.5007,1.5426,0;2.226,.5437,0;-1.6848,3.3315,0;1.3131,.9519,0;-7.4463,11.5507,0;-5.9463,11.5528,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-11.6194,4.4337,0;-10.7527,3.9349,0;-11.4354,3.7509,0;-8.1279,10.5007,0;-7.2612,10.002,0;-6.1272,10.0035,0;-5.2619,10.5048,0;-1.6163,2.2156,0;-.751,2.7168,0;-10.2539,4.8016,0;-11.1206,5.3004,0;-8.6267,9.634,0;-7.7599,9.1352,0;-5.626,9.1382,0;-4.7606,9.6394,0;-9.7551,5.6683,0;-10.6218,6.1671,0;-9.1255,8.7673,0;-8.2587,8.2685,0;-5.1248,8.2729,0;-4.2594,8.7741,0;-9.2563,6.5351,0;-10.123,7.0339,0;-9.6242,7.9006,0;-8.7575,7.4018,0;-4.6235,7.4076,0;-3.7582,7.9088,0;-4.1223,6.5422,0;-3.257,7.0435,0;-3.6211,5.6769,0;-2.7558,6.1781,0;-3.1199,4.8116,0;-2.2546,5.3128,0;-2.6187,3.9463,0;-1.7534,4.4475,0;2.631,.8369,0;

Duplicates ChEBI183861_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183861_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183861_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183861_s0.sdf

Formula	C₂₁H₄₁O₅P
MW	404.53
InChIKey	XXHOOMDZSRQLMD-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.71
logP	6.5563
PSA	74.8
MR	113.553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.71102
PM7_Total_Energy_ev	-4788.88879
PM7_Electronic_Energy_ev	-42171.65477
PM7_Dipole_Debye	4.37196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	441.49
PM7_COSMO_Volue_cubic_ang	564.29
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	9.65
PM7_Global_Hardness_ev	4.825
PM7_Global_Softness_ev	0.20725388601036268
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.20625
PM7_Electrophilicity_ev	2.4055050777202074
OPENEYE_Name	(2~{S},4~{R})-2-hydroxy-4-[[(~{Z})-octadec-9-enoxy]methyl]-1,3,2$l^{5}-dioxaphospholane 2-oxide
SMILES	C(=CCCCCCCCCOCC1COP(=O)(O1)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCOC[C@@H]1CO[P@@](=O)(O1)O
InChI	1/C21H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21/h9-10,21H,2-8,11-20H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-20-25-27(22,23)26-21/h9-10,21H,2-8,11-20H2,1H3,(H,22,23)/b10-9-/t21-/m1/s1
AuxInfo	1/1/N:5,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,8,3,4,22,25,26,23,24,27/E:(22,23)/F:5,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,8,3,4,25,22,26,23,24,27/rA:68cCCCCCCCCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s4;s5;s6;s7;s9;s10;s11;s12;s13s15;s14;s17;s18;s19;s20;;s3;s4;;s8s21;d22s23s24s25;s1;s2;s3;s3;s4;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;/rC:-7.1957,11.1181,0;-6.1957,11.1195,0;;-.3065,.9519,0;-11.186,4.1843,0;-7.6945,10.2514,0;-5.6945,10.2541,0;-1.1836,2.4662,0;-10.6872,5.051,0;-8.1933,9.3846,0;-5.1933,9.3888,0;-10.1885,5.9177,0;-8.6921,8.5179,0;-4.6921,8.5235,0;-9.6897,6.7845,0;-9.1909,7.6512,0;-4.1909,7.6582,0;-3.6897,6.7928,0;-3.1885,5.9275,0;-2.6873,5.0622,0;-2.186,4.1969,0;1.814,1.8174,0;1.0014,0,0;.5007,1.5426,0;2.226,.5437,0;-1.6848,3.3315,0;1.3131,.9519,0;-7.4463,11.5507,0;-5.9463,11.5528,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-11.6194,4.4337,0;-10.7527,3.9349,0;-11.4354,3.7509,0;-8.1279,10.5007,0;-7.2612,10.002,0;-6.1272,10.0035,0;-5.2619,10.5048,0;-1.6163,2.2156,0;-.751,2.7168,0;-10.2539,4.8016,0;-11.1206,5.3004,0;-8.6267,9.634,0;-7.7599,9.1352,0;-5.626,9.1382,0;-4.7606,9.6394,0;-9.7551,5.6683,0;-10.6218,6.1671,0;-9.1255,8.7673,0;-8.2587,8.2685,0;-5.1248,8.2729,0;-4.2594,8.7741,0;-9.2563,6.5351,0;-10.123,7.0339,0;-9.6242,7.9006,0;-8.7575,7.4018,0;-4.6235,7.4076,0;-3.7582,7.9088,0;-4.1223,6.5422,0;-3.257,7.0435,0;-3.6211,5.6769,0;-2.7558,6.1781,0;-3.1199,4.8116,0;-2.2546,5.3128,0;-2.6187,3.9463,0;-1.7534,4.4475,0;2.631,.8369,0;
Duplicates	ChEBI183861_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183861_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183861_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183861_s0.sdf