CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17868 (6687)

Formula C₁₉H₃₇O₇P

MW 408.47

InChIKey MLWXSIMRTQAWHY-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 22

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 4.6893

PSA 119.94

MR 107.004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.09737

PM7_Total_Energy_ev -5080.70096

PM7_Electronic_Energy_ev -43320.85501

PM7_Dipole_Debye 2.70185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.106

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 422.37

PM7_COSMO_Volue_cubic_ang 539.25

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 10.106

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.8321599187159174

OPENEYE_Name (2-oxo-3-phosphonooxy-propyl) hexadecanoate

SMILES C(=O)(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O

InChI 1/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)

AuxInfo 1/1/N:3,7,9,11,13,15,17,19,18,16,14,12,10,8,6,4,5,1,2,20,21,22,23,24,25,26,27/E:(22,23,24)/F:3,7,9,11,13,15,17,19,18,16,14,12,10,8,6,4,5,1,2,20,21,23,24,22,25,26,27/E:(22,23)/rA:64nCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;d2;;;;s2s4;s5;d22s23s24s26;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;s23;s24;/rC:;-2,-1.7321,0;-9.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;-9,-13.8564,0;-3,-3.4641,0;-8.5,-12.9904,0;-3.5,-4.3301,0;-8,-12.1244,0;-4,-5.1962,0;-7.5,-11.2583,0;-4.5,-6.0622,0;-7,-10.3923,0;-5,-6.9282,0;-6.5,-9.5263,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;-9.933,-14.4724,0;-9.067,-14.9724,0;-9.75,-15.1554,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-8.567,-14.1064,0;-9.433,-13.6064,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-8.067,-13.2404,0;-8.933,-12.7404,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-7.567,-12.3744,0;-8.433,-11.8744,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-7.067,-11.5083,0;-7.933,-11.0083,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-6.567,-10.6423,0;-7.433,-10.1423,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-6.067,-9.7763,0;-6.933,-9.2763,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-5.567,-8.9103,0;-6.433,-8.4103,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates ChEBI17868

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17868.sdf

Formula	C₁₉H₃₇O₇P
MW	408.47
InChIKey	MLWXSIMRTQAWHY-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	22
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	4.6893
PSA	119.94
MR	107.004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.09737
PM7_Total_Energy_ev	-5080.70096
PM7_Electronic_Energy_ev	-43320.85501
PM7_Dipole_Debye	2.70185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.106
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	422.37
PM7_COSMO_Volue_cubic_ang	539.25
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	10.106
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.8321599187159174
OPENEYE_Name	(2-oxo-3-phosphonooxy-propyl) hexadecanoate
SMILES	C(=O)(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O
InChI	1/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)
AuxInfo	1/1/N:3,7,9,11,13,15,17,19,18,16,14,12,10,8,6,4,5,1,2,20,21,22,23,24,25,26,27/E:(22,23,24)/F:3,7,9,11,13,15,17,19,18,16,14,12,10,8,6,4,5,1,2,20,21,23,24,22,25,26,27/E:(22,23)/rA:64nCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;d2;;;;s2s4;s5;d22s23s24s26;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;s23;s24;/rC:;-2,-1.7321,0;-9.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;-9,-13.8564,0;-3,-3.4641,0;-8.5,-12.9904,0;-3.5,-4.3301,0;-8,-12.1244,0;-4,-5.1962,0;-7.5,-11.2583,0;-4.5,-6.0622,0;-7,-10.3923,0;-5,-6.9282,0;-6.5,-9.5263,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;-9.933,-14.4724,0;-9.067,-14.9724,0;-9.75,-15.1554,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-8.567,-14.1064,0;-9.433,-13.6064,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-8.067,-13.2404,0;-8.933,-12.7404,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-7.567,-12.3744,0;-8.433,-11.8744,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-7.067,-11.5083,0;-7.933,-11.0083,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-6.567,-10.6423,0;-7.433,-10.1423,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-6.067,-9.7763,0;-6.933,-9.2763,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-5.567,-8.9103,0;-6.433,-8.4103,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	ChEBI17868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17868.sdf