CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191611 (105390)

Formula C₂₁H₄₁O₈P

MW 452.52

InChIKey KGGUWSAEMWMREA-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 24

Unbranched_Chain 9

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 5.73

logP 5.0519

PSA 129.17

MR 117.703

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.04376

PM7_Total_Energy_ev -5676.39628

PM7_Electronic_Energy_ev -48906.29957

PM7_Dipole_Debye 0.97497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.308

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 493.24

PM7_COSMO_Volue_cubic_ang 595.89

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 10.308

PM7_Energy_Gap_ev 9.844

PM7_Global_Hardness_ev 4.922

PM7_Global_Softness_ev 0.2031694433157253

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -1.2305

PM7_Electrophilicity_ev 2.946870784234051

OPENEYE_Name [(2~{R})-2-octanoyloxy-3-phosphonooxy-propyl] decanoate

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

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

InChI 1/C21H41O8P/c1-3-5-7-9-10-12-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-11-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C21H41O8P/c1-3-5-7-9-10-12-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-11-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/t19-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,18,17,14,13,9,10,5,6,19,20,21,1,2,22,23,24,25,26,27,29,28,30/E:(24,25,26)/F:4,3,8,7,12,11,16,15,18,17,14,13,9,10,5,6,19,20,21,1,2,22,23,25,26,24,27,29,28,30/E:(24,25)/rA:71cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;;;s19s20;d1;d2;;;;s1s19;s2s21;s20;d24s25s26s29;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;s25;s26;/rC:;-1.634,2.366,0;-1.634,9.366,0;-4.5,-7.7942,0;-.5,-.866,0;-1.634,3.366,0;-1.634,8.366,0;-4,-6.9282,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,6.366,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-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 ChEBI191611

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191611.sdf

Formula	C₂₁H₄₁O₈P
MW	452.52
InChIKey	KGGUWSAEMWMREA-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	24
Unbranched_Chain	9
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	5.73
logP	5.0519
PSA	129.17
MR	117.703
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.04376
PM7_Total_Energy_ev	-5676.39628
PM7_Electronic_Energy_ev	-48906.29957
PM7_Dipole_Debye	0.97497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.308
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	493.24
PM7_COSMO_Volue_cubic_ang	595.89
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	10.308
PM7_Energy_Gap_ev	9.844
PM7_Global_Hardness_ev	4.922
PM7_Global_Softness_ev	0.2031694433157253
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-1.2305
PM7_Electrophilicity_ev	2.946870784234051
OPENEYE_Name	[(2~{R})-2-octanoyloxy-3-phosphonooxy-propyl] decanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(O)O
InChI	1/C21H41O8P/c1-3-5-7-9-10-12-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-11-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C21H41O8P/c1-3-5-7-9-10-12-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-11-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/t19-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,18,17,14,13,9,10,5,6,19,20,21,1,2,22,23,24,25,26,27,29,28,30/E:(24,25,26)/F:4,3,8,7,12,11,16,15,18,17,14,13,9,10,5,6,19,20,21,1,2,22,23,25,26,24,27,29,28,30/E:(24,25)/rA:71cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;;;s19s20;d1;d2;;;;s1s19;s2s21;s20;d24s25s26s29;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;s25;s26;/rC:;-1.634,2.366,0;-1.634,9.366,0;-4.5,-7.7942,0;-.5,-.866,0;-1.634,3.366,0;-1.634,8.366,0;-4,-6.9282,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,6.366,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-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	ChEBI191611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191611.sdf