CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180638_s0 (96438)

Formula C₂₂H₄₃O₁₀P

MW 498.55

InChIKey BQEXNLVNNRZNEI-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 27

Unbranched_Chain 7

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 0

XLogP3 0

XLogP 3.95

logP 3.6492

PSA 158.63

MR 124.757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.2541

PM7_Total_Energy_ev -6416.27389

PM7_Electronic_Energy_ev -60987.009

PM7_Dipole_Debye 2.42712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 492.9

PM7_COSMO_Volue_cubic_ang 642.68

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 3.058213033375581

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

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

Canonical_SMILES CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,13,14,9,10,5,6,17,19,18,20,21,22,1,2,26,27,23,24,25,28,29,31,32,30,33/E:(27,28)/F:3,4,7,8,11,12,15,16,13,14,9,10,5,6,17,19,18,20,21,22,1,2,26,27,23,24,28,25,29,31,32,30,33/rA:76cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;;;;s17s19;s18s20;d1;d2;;s17;s21;;s1s18;s2s22;s19;s20;d25s28s31s32;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;s22;s26;s27;s28;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.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;-1.134,8.366,0;-2.134,8.366,0;-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;-2.134,7.366,0;-1.134,7.366,0;-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;-2.134,6.366,0;-1.134,6.366,0;-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 ChEBI180638_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180638_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180638_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180638_s0.sdf

Formula	C₂₂H₄₃O₁₀P
MW	498.55
InChIKey	BQEXNLVNNRZNEI-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	27
Unbranched_Chain	7
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	0
XLogP3	0
XLogP	3.95
logP	3.6492
PSA	158.63
MR	124.757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.2541
PM7_Total_Energy_ev	-6416.27389
PM7_Electronic_Energy_ev	-60987.009
PM7_Dipole_Debye	2.42712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	492.9
PM7_COSMO_Volue_cubic_ang	642.68
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	3.058213033375581
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,13,14,9,10,5,6,17,19,18,20,21,22,1,2,26,27,23,24,25,28,29,31,32,30,33/E:(27,28)/F:3,4,7,8,11,12,15,16,13,14,9,10,5,6,17,19,18,20,21,22,1,2,26,27,23,24,28,25,29,31,32,30,33/rA:76cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;;;;s17s19;s18s20;d1;d2;;s17;s21;;s1s18;s2s22;s19;s20;d25s28s31s32;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;s22;s26;s27;s28;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.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;-1.134,8.366,0;-2.134,8.366,0;-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;-2.134,7.366,0;-1.134,7.366,0;-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;-2.134,6.366,0;-1.134,6.366,0;-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	ChEBI180638_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180638_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180638_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180638_s0.sdf