CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45192 (13500)

Formula C₂₇H₅₃O₈P

MW 536.68

InChIKey OKLASJZQBDJAPH-PUXXYCQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 30

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 2

XLogP3 0

XLogP 8.7

logP 7.3925

PSA 129.17

MR 146.545

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -529.62619

PM7_Total_Energy_ev -6576.07661

PM7_Electronic_Energy_ev -68867.5762

PM7_Dipole_Debye 1.95559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 541.96

PM7_COSMO_Volue_cubic_ang 740.63

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 9.841

PM7_Global_Hardness_ev 4.9205

PM7_Global_Softness_ev 0.203231378924906

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.230125

PM7_Electrophilicity_ev 2.8938352047556144

OPENEYE_Name [(2~{R})-2-dodecanoyloxy-3-phosphonooxy-propyl] dodecanoate

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

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O

InChI 1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/f/h30-31H

InChI_3D 1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,1,2,28,29,30,31,32,33,35,34,36/E:(30,31,32)/F:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,1,2,28,29,31,32,30,33,35,34,36/E:(30,31)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;;;s25s26;d1;d2;;;;s1s25;s2s27;s26;d30s31s32s35;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;s25;s26;s26;s27;s31;s32;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-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 ChEBI45192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45192.sdf

Formula	C₂₇H₅₃O₈P
MW	536.68
InChIKey	OKLASJZQBDJAPH-PUXXYCQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	30
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	2
XLogP3	0
XLogP	8.7
logP	7.3925
PSA	129.17
MR	146.545
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-529.62619
PM7_Total_Energy_ev	-6576.07661
PM7_Electronic_Energy_ev	-68867.5762
PM7_Dipole_Debye	1.95559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	541.96
PM7_COSMO_Volue_cubic_ang	740.63
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	9.841
PM7_Global_Hardness_ev	4.9205
PM7_Global_Softness_ev	0.203231378924906
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.230125
PM7_Electrophilicity_ev	2.8938352047556144
OPENEYE_Name	[(2~{R})-2-dodecanoyloxy-3-phosphonooxy-propyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/f/h30-31H
InChI_3D	1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,1,2,28,29,30,31,32,33,35,34,36/E:(30,31,32)/F:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,1,2,28,29,31,32,30,33,35,34,36/E:(30,31)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;;;s25s26;d1;d2;;;;s1s25;s2s27;s26;d30s31s32s35;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;s25;s26;s26;s27;s31;s32;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-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	ChEBI45192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45192.sdf