CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192226 (105878)

Formula C₂₃H₄₅O₈P

MW 480.58

InChIKey WQQVHVPHCZDELC-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 5.8321

PSA 129.17

MR 127.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.94423

PM7_Total_Energy_ev -5976.32678

PM7_Electronic_Energy_ev -56841.18515

PM7_Dipole_Debye 2.13026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 491.21

PM7_COSMO_Volue_cubic_ang 650.59

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 9.841

PM7_Global_Hardness_ev 4.9205

PM7_Global_Softness_ev 0.203231378924906

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.230125

PM7_Electrophilicity_ev 2.8894986535921148

OPENEYE_Name [(1~{R})-1-(octanoyloxymethyl)-2-phosphonooxy-ethyl] dodecanoate

SMILES C(=O)(CCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC

InChI 1/C23H45O8P/c1-3-5-7-9-10-11-12-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-13-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C23H45O8P/c1-3-5-7-9-10-11-12-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-13-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,18,20,19,17,13,14,9,10,5,6,21,22,23,1,2,24,25,26,27,28,29,31,30,32/E:(26,27,28)/F:4,3,8,7,12,11,16,15,18,20,19,17,13,14,9,10,5,6,21,22,23,1,2,24,25,27,28,26,29,31,30,32/E:(26,27)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18s19;;;s21s22;d1;d2;;;;s1s21;s2s23;s22;d26s27s28s31;s3;s3;s3;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;s22;s23;s27;s28;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,13.366,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,10.366,0;-1.634,6.366,0;-1.634,9.366,0;-1.634,7.366,0;-1.634,8.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,12.366,0;-1.134,12.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,11.366,0;-1.134,11.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,10.366,0;-1.134,10.366,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;

Duplicates ChEBI192226

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192226.sdf

Formula	C₂₃H₄₅O₈P
MW	480.58
InChIKey	WQQVHVPHCZDELC-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	5.8321
PSA	129.17
MR	127.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.94423
PM7_Total_Energy_ev	-5976.32678
PM7_Electronic_Energy_ev	-56841.18515
PM7_Dipole_Debye	2.13026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	491.21
PM7_COSMO_Volue_cubic_ang	650.59
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	9.841
PM7_Global_Hardness_ev	4.9205
PM7_Global_Softness_ev	0.203231378924906
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.230125
PM7_Electrophilicity_ev	2.8894986535921148
OPENEYE_Name	[(1~{R})-1-(octanoyloxymethyl)-2-phosphonooxy-ethyl] dodecanoate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC
InChI	1/C23H45O8P/c1-3-5-7-9-10-11-12-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-13-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C23H45O8P/c1-3-5-7-9-10-11-12-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-13-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,18,20,19,17,13,14,9,10,5,6,21,22,23,1,2,24,25,26,27,28,29,31,30,32/E:(26,27,28)/F:4,3,8,7,12,11,16,15,18,20,19,17,13,14,9,10,5,6,21,22,23,1,2,24,25,27,28,26,29,31,30,32/E:(26,27)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18s19;;;s21s22;d1;d2;;;;s1s21;s2s23;s22;d26s27s28s31;s3;s3;s3;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;s22;s23;s27;s28;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,13.366,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,10.366,0;-1.634,6.366,0;-1.634,9.366,0;-1.634,7.366,0;-1.634,8.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,12.366,0;-1.134,12.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,11.366,0;-1.134,11.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,10.366,0;-1.134,10.366,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
Duplicates	ChEBI192226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192226.sdf