CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195590_s0 (108624)

Formula C₂₃H₄₇O₇P

MW 466.59

InChIKey AUOZPUVRJSFDEQ-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 26

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.9

logP 5.8974

PSA 123.1

MR 127.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.04764

PM7_Total_Energy_ev -5707.95431

PM7_Electronic_Energy_ev -52052.94914

PM7_Dipole_Debye 3.49471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.188

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 509.26

PM7_COSMO_Volue_cubic_ang 634.55

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 10.188

PM7_Energy_Gap_ev 9.901

PM7_Global_Hardness_ev 4.9505

PM7_Global_Softness_ev 0.201999798000202

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.237625

PM7_Electrophilicity_ev 2.7705692606807393

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] 18-methylnonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COP(=O)(O)O)O

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

InChI 1/C23H47O7P/c1-21(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(25)29-19-22(24)20-30-31(26,27)28/h21-22,24H,3-20H2,1-2H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C23H47O7P/c1-21(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(25)29-19-22(24)20-30-31(26,27)28/h21-22,24H,3-20H2,1-2H3,(H2,26,27,28)/t22-/m0/s1

AuxInfo 1/1/N:2,3,12,11,13,10,14,9,15,8,16,7,17,6,18,5,19,4,20,21,22,23,1,26,24,25,27,28,29,30,31/E:(1,2)(26,27,28)/F:2,3,12,11,13,10,14,9,15,8,16,7,17,6,18,5,19,4,20,21,22,23,1,26,24,27,28,25,29,30,31/E:(1,2)(26,27)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;s2s3s19;s20s21;d1;;s23;;;s1s20;s21;d25s27s28s30;s2;s2;s2;s3;s3;s3;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;s23;s26;s27;s28;/rC:;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.134,-3.9641,0;-.268,-4.4641,0;.5981,-4.9641,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;5.7942,-7.9641,0;6.6603,-8.4641,0;7.5263,-8.9641,0;8.3923,-9.4641,0;0,1.7321,0;1,3.4641,0;9.2583,-9.9641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;9.1913,-11.0801,0;8.3253,-10.5801,0;8.5083,-11.2631,0;9.8744,-10.8971,0;10.3744,-10.0311,0;10.5574,-10.7141,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-2.433,-3.2141,0;-.884,-3.5311,0;-1.384,-4.3971,0;-.0179,-4.0311,0;-.518,-4.8971,0;.8481,-4.5311,0;.3481,-5.3971,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;6.4103,-8.8971,0;6.9103,-8.0311,0;7.2763,-9.3971,0;7.7763,-8.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;9.5083,-9.5311,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI195590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195590_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195590_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195590_s0.sdf

Formula	C₂₃H₄₇O₇P
MW	466.59
InChIKey	AUOZPUVRJSFDEQ-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	26
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.9
logP	5.8974
PSA	123.1
MR	127.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.04764
PM7_Total_Energy_ev	-5707.95431
PM7_Electronic_Energy_ev	-52052.94914
PM7_Dipole_Debye	3.49471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.188
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	509.26
PM7_COSMO_Volue_cubic_ang	634.55
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	10.188
PM7_Energy_Gap_ev	9.901
PM7_Global_Hardness_ev	4.9505
PM7_Global_Softness_ev	0.201999798000202
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.237625
PM7_Electrophilicity_ev	2.7705692606807393
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] 18-methylnonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COP(=O)(O)O)O
Canonical_SMILES	O[C@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI	1/C23H47O7P/c1-21(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(25)29-19-22(24)20-30-31(26,27)28/h21-22,24H,3-20H2,1-2H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C23H47O7P/c1-21(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(25)29-19-22(24)20-30-31(26,27)28/h21-22,24H,3-20H2,1-2H3,(H2,26,27,28)/t22-/m0/s1
AuxInfo	1/1/N:2,3,12,11,13,10,14,9,15,8,16,7,17,6,18,5,19,4,20,21,22,23,1,26,24,25,27,28,29,30,31/E:(1,2)(26,27,28)/F:2,3,12,11,13,10,14,9,15,8,16,7,17,6,18,5,19,4,20,21,22,23,1,26,24,27,28,25,29,30,31/E:(1,2)(26,27)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;s2s3s19;s20s21;d1;;s23;;;s1s20;s21;d25s27s28s30;s2;s2;s2;s3;s3;s3;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;s23;s26;s27;s28;/rC:;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.134,-3.9641,0;-.268,-4.4641,0;.5981,-4.9641,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;5.7942,-7.9641,0;6.6603,-8.4641,0;7.5263,-8.9641,0;8.3923,-9.4641,0;0,1.7321,0;1,3.4641,0;9.2583,-9.9641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;9.1913,-11.0801,0;8.3253,-10.5801,0;8.5083,-11.2631,0;9.8744,-10.8971,0;10.3744,-10.0311,0;10.5574,-10.7141,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-2.433,-3.2141,0;-.884,-3.5311,0;-1.384,-4.3971,0;-.0179,-4.0311,0;-.518,-4.8971,0;.8481,-4.5311,0;.3481,-5.3971,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;6.4103,-8.8971,0;6.9103,-8.0311,0;7.2763,-9.3971,0;7.7763,-8.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;9.5083,-9.5311,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI195590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195590_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195590_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195590_s0.sdf