CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187695_s0 (102102)

Formula C₂₆H₅₁O₁₀P

MW 554.66

InChIKey IOLZSQRFJBMYSU-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 31

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.93

logP 5.2096

PSA 158.63

MR 143.985

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -585.05569

PM7_Total_Energy_ev -7015.79697

PM7_Electronic_Energy_ev -71199.42993

PM7_Dipole_Debye 5.82112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 558.96

PM7_COSMO_Volue_cubic_ang 733.43

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 9.562

PM7_Global_Hardness_ev 4.781

PM7_Global_Softness_ev 0.20916126333403054

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.19525

PM7_Electrophilicity_ev 2.962108763856934

OPENEYE_Name [(2~{R})-2-decanoyloxy-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-propyl] decanoate

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

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C26H51O10P/c1-3-5-7-9-11-13-15-17-25(29)33-21-24(22-35-37(31,32)34-20-23(28)19-27)36-26(30)18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H51O10P/c1-3-5-7-9-11-13-15-17-25(29)33-21-24(22-35-37(31,32)34-20-23(28)19-27)36-26(30)18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/t23-,24+/m0/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,21,23,22,24,25,26,1,2,30,31,27,28,29,32,33,35,36,34,37/E:(31,32)/F:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,21,23,22,24,25,26,1,2,30,31,27,28,32,29,33,35,36,34,37/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;;;;s21s23;s22s24;d1;d2;;s21;s25;;s1s22;s2s26;s23;s24;d29s32s35s36;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;s23;s24;s24;s25;s26;s30;s31;s32;/rC:;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,10.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-1.634,8.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,10.366,0;-1.134,10.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,8.366,0;-1.134,8.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.134,7.366,0;-1.134,7.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;

Duplicates ChEBI187695_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187695_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187695_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187695_s0.sdf

Formula	C₂₆H₅₁O₁₀P
MW	554.66
InChIKey	IOLZSQRFJBMYSU-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	31
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.93
logP	5.2096
PSA	158.63
MR	143.985
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-585.05569
PM7_Total_Energy_ev	-7015.79697
PM7_Electronic_Energy_ev	-71199.42993
PM7_Dipole_Debye	5.82112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	558.96
PM7_COSMO_Volue_cubic_ang	733.43
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	9.562
PM7_Global_Hardness_ev	4.781
PM7_Global_Softness_ev	0.20916126333403054
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.19525
PM7_Electrophilicity_ev	2.962108763856934
OPENEYE_Name	[(2~{R})-2-decanoyloxy-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-propyl] decanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C26H51O10P/c1-3-5-7-9-11-13-15-17-25(29)33-21-24(22-35-37(31,32)34-20-23(28)19-27)36-26(30)18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H51O10P/c1-3-5-7-9-11-13-15-17-25(29)33-21-24(22-35-37(31,32)34-20-23(28)19-27)36-26(30)18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,21,23,22,24,25,26,1,2,30,31,27,28,29,32,33,35,36,34,37/E:(31,32)/F:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,21,23,22,24,25,26,1,2,30,31,27,28,32,29,33,35,36,34,37/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;;;;s21s23;s22s24;d1;d2;;s21;s25;;s1s22;s2s26;s23;s24;d29s32s35s36;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;s23;s24;s24;s25;s26;s30;s31;s32;/rC:;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,10.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-1.634,8.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,10.366,0;-1.134,10.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,8.366,0;-1.134,8.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.134,7.366,0;-1.134,7.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;
Duplicates	ChEBI187695_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187695_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187695_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187695_s0.sdf