CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185250 (99899)

Formula C₁₈H₃₅O₇P

MW 394.44

InChIKey WMIBCBLHUXDTKT-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 21

Unbranched_Chain 14

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 0

XLogP3 0

XLogP 3.61

logP 3.867

PSA 123.1

MR 102.685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.65931

PM7_Total_Energy_ev -4930.30619

PM7_Electronic_Energy_ev -41272.62158

PM7_Dipole_Debye 2.08431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 403.24

PM7_COSMO_Volue_cubic_ang 516.06

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 2.820497011733743

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-pentadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

InChI 1/C18H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h6-7,17,19H,2-5,8-16H2,1H3,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C18H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h6-7,17,19H,2-5,8-16H2,1H3,(H2,21,22,23)/b7-6-/t17-/m1/s1

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,15,14,11,7,16,17,18,3,21,19,20,22,23,24,25,26/E:(21,22,23)/F:4,8,12,9,5,1,2,6,10,13,15,14,11,7,16,17,18,3,21,19,22,23,20,24,25,26/E:(21,22)/rA:61cCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;s13s14;;;s16s17;d3;;s18;;;s3s16;s17;d20s22s23s25;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;s21;s22;s23;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;3,-8.6603,0;7.5,-12.9904,0;6.366,-9.0263,0;6.134,-12.6244,0;7.866,-11.6244,0;4.5,-7.7942,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;6.366,-8.5263,0;6.134,-13.1244,0;7.866,-11.1244,0;

Duplicates ChEBI185250

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185250.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185250.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185250.sdf

Formula	C₁₈H₃₅O₇P
MW	394.44
InChIKey	WMIBCBLHUXDTKT-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	21
Unbranched_Chain	14
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	0
XLogP3	0
XLogP	3.61
logP	3.867
PSA	123.1
MR	102.685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.65931
PM7_Total_Energy_ev	-4930.30619
PM7_Electronic_Energy_ev	-41272.62158
PM7_Dipole_Debye	2.08431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	403.24
PM7_COSMO_Volue_cubic_ang	516.06
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	2.820497011733743
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C18H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h6-7,17,19H,2-5,8-16H2,1H3,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C18H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h6-7,17,19H,2-5,8-16H2,1H3,(H2,21,22,23)/b7-6-/t17-/m1/s1
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,15,14,11,7,16,17,18,3,21,19,20,22,23,24,25,26/E:(21,22,23)/F:4,8,12,9,5,1,2,6,10,13,15,14,11,7,16,17,18,3,21,19,22,23,20,24,25,26/E:(21,22)/rA:61cCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;s13s14;;;s16s17;d3;;s18;;;s3s16;s17;d20s22s23s25;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;s21;s22;s23;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;3,-8.6603,0;7.5,-12.9904,0;6.366,-9.0263,0;6.134,-12.6244,0;7.866,-11.6244,0;4.5,-7.7942,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;6.366,-8.5263,0;6.134,-13.1244,0;7.866,-11.1244,0;
Duplicates	ChEBI185250
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185250.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185250.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185250.sdf