CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180640_s0 (96440)

Formula C₂₅H₄₉O₉P

MW 524.63

InChIKey XEYMIBOUJRVPFY-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 30

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 4.8049

PSA 152.56

MR 138.581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -518.66683

PM7_Total_Energy_ev -6569.78284

PM7_Electronic_Energy_ev -61891.56756

PM7_Dipole_Debye 3.16587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 560.27

PM7_COSMO_Volue_cubic_ang 688.14

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 2.6849402111544642

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

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

InChI 1/C25H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h10-11,23-24,26-28H,2-9,12-22H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h10-11,23-24,26-28H,2-9,12-22H2,1H3,(H,30,31)/b11-10-/t23-,24+/m0/s1

AuxInfo 1/1/N:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,23,24,25,3,28,29,30,26,27,31,32,33,34,35/E:(30,31)/F:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,23,24,25,3,28,29,30,26,31,27,32,33,34,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;;;;;s20s22;s21s23;d3;;s20;s24;s25;;s3s21;s22;s23;d27s31s33s34;s1;s2;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;s25;s28;s29;s30;s31;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-10.9641,9.2583,0;-5.5,7.7942,0;-9.232,10.2583,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-3.5,7.7942,0;-8,12.1244,0;-11.8301,8.7583,0;-10.5981,10.6244,0;-6.866,8.1603,0;-6.634,11.7583,0;-5,6.9282,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-10.7141,8.8253,0;-11.2141,9.6913,0;-5.067,8.0442,0;-5.933,7.5442,0;-9.482,10.6913,0;-8.982,9.8253,0;-6.933,9.2763,0;-6.067,9.7763,0;-9.8481,9.3253,0;-5.567,8.9103,0;-11.8301,8.2583,0;-11.0981,10.6244,0;-6.866,7.6603,0;-6.634,12.2583,0;

Duplicates ChEBI180640_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180640_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180640_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180640_s0.sdf

Formula	C₂₅H₄₉O₉P
MW	524.63
InChIKey	XEYMIBOUJRVPFY-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	30
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	4.8049
PSA	152.56
MR	138.581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-518.66683
PM7_Total_Energy_ev	-6569.78284
PM7_Electronic_Energy_ev	-61891.56756
PM7_Dipole_Debye	3.16587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	560.27
PM7_COSMO_Volue_cubic_ang	688.14
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	2.6849402111544642
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C25H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h10-11,23-24,26-28H,2-9,12-22H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h10-11,23-24,26-28H,2-9,12-22H2,1H3,(H,30,31)/b11-10-/t23-,24+/m0/s1
AuxInfo	1/1/N:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,23,24,25,3,28,29,30,26,27,31,32,33,34,35/E:(30,31)/F:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,23,24,25,3,28,29,30,26,31,27,32,33,34,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;;;;;s20s22;s21s23;d3;;s20;s24;s25;;s3s21;s22;s23;d27s31s33s34;s1;s2;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;s25;s28;s29;s30;s31;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-10.9641,9.2583,0;-5.5,7.7942,0;-9.232,10.2583,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-3.5,7.7942,0;-8,12.1244,0;-11.8301,8.7583,0;-10.5981,10.6244,0;-6.866,8.1603,0;-6.634,11.7583,0;-5,6.9282,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-10.7141,8.8253,0;-11.2141,9.6913,0;-5.067,8.0442,0;-5.933,7.5442,0;-9.482,10.6913,0;-8.982,9.8253,0;-6.933,9.2763,0;-6.067,9.7763,0;-9.8481,9.3253,0;-5.567,8.9103,0;-11.8301,8.2583,0;-11.0981,10.6244,0;-6.866,7.6603,0;-6.634,12.2583,0;
Duplicates	ChEBI180640_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180640_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180640_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180640_s0.sdf