CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187539_p7 (101957)

Formula C₃₇H₆₅O₇P

MW 652.89

InChIKey UKPDEGBSLCZSCQ-IBQDYLJQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 112

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 36

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.94

logP 11.2185

PSA 112.1

MR 192.519

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.42149

PM7_Total_Energy_ev -7667.89574

PM7_Electronic_Energy_ev -84266.76186

PM7_Dipole_Debye 78.57595

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.212

PM7_LUMO_Energy_ev 3.757

PM7_COSMO_Area_square_ang 701.88

PM7_COSMO_Volue_cubic_ang 923.24

PM7_Electron_Affinity_ev -3.757

PM7_Ionization_Energy_ev -0.212

PM7_Energy_Gap_ev 3.545

PM7_Global_Hardness_ev 1.7725

PM7_Global_Softness_ev 0.5641748942172073

PM7_Chemical_Potential_ev 1.9845

PM7_Electronigativity_ev -1.9845

PM7_Back_Donation_Energy_ev -0.443125

PM7_Electrophilicity_ev 1.110928138222849

OPENEYE_Name [(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C37H67O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,31,33,36H,3-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/p-2/fC37H65O7P/q-2

InChI_3D 1S/C37H67O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,31,33,36H,3-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,24-22-,33-31-/t36-/m1/s1

AuxInfo 1/1/N:10,11,18,19,24,25,21,27,15,29,6,31,4,33,13,34,2,32,1,12,30,3,28,5,26,14,22,20,16,23,7,17,8,35,36,37,9,38,39,40,41,42,44,43,45/E:(39,40,41)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14;s15;s16;s17s20;s18s21;s19;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;;;s35s36;d9;;;;s8s35;s9s37;s36;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.9019,10.2942,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;10.2224,3.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.0359,9.7942,0;-2.5,6.0622,0;-1,-5.1962,0;9.3564,3.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-.1699,9.2942,0;-2,5.1962,0;-1.5,-4.3301,0;8.4904,4.2942,0;.6962,8.7942,0;7.6244,4.7942,0;1.5622,8.2942,0;6.7583,5.2942,0;2.4282,7.7942,0;5.8923,5.7942,0;3.2942,7.2942,0;5.0263,6.2942,0;4.1603,6.7942,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-2.5,7.7942,0;-7.9641,5.7942,0;-7.5981,7.1603,0;-6.5981,5.4282,0;-2.7679,8.7942,0;-4,6.9282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-1.9019,10.7942,0;-3.201,10.0442,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.9724,2.8612,0;10.4724,3.7272,0;10.6554,3.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.2859,9.3612,0;-.7859,10.2272,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.6064,4.2272,0;9.1064,3.3612,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-.4199,8.8612,0;.0801,9.7272,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.7404,4.7272,0;8.2404,3.8612,0;.4462,8.3612,0;.9462,9.2272,0;7.8744,5.2272,0;7.3744,4.3612,0;1.3122,7.8612,0;1.8122,8.7272,0;7.0083,5.7272,0;6.5083,4.8612,0;2.1782,7.3612,0;2.6782,8.2272,0;6.1423,6.2272,0;5.6423,5.3612,0;3.0442,6.8612,0;3.5442,7.7272,0;5.2763,6.7272,0;4.7763,5.8612,0;3.9103,6.3612,0;4.4103,7.2272,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-4.75,8.2272,0;

Duplicates ChEBI187539_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187539_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187539_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187539_p7.sdf

Formula	C₃₇H₆₅O₇P
MW	652.89
InChIKey	UKPDEGBSLCZSCQ-IBQDYLJQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	112
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	36
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.94
logP	11.2185
PSA	112.1
MR	192.519
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.42149
PM7_Total_Energy_ev	-7667.89574
PM7_Electronic_Energy_ev	-84266.76186
PM7_Dipole_Debye	78.57595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.212
PM7_LUMO_Energy_ev	3.757
PM7_COSMO_Area_square_ang	701.88
PM7_COSMO_Volue_cubic_ang	923.24
PM7_Electron_Affinity_ev	-3.757
PM7_Ionization_Energy_ev	-0.212
PM7_Energy_Gap_ev	3.545
PM7_Global_Hardness_ev	1.7725
PM7_Global_Softness_ev	0.5641748942172073
PM7_Chemical_Potential_ev	1.9845
PM7_Electronigativity_ev	-1.9845
PM7_Back_Donation_Energy_ev	-0.443125
PM7_Electrophilicity_ev	1.110928138222849
OPENEYE_Name	[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C37H67O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,31,33,36H,3-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/p-2/fC37H65O7P/q-2
InChI_3D	1S/C37H67O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,31,33,36H,3-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,24-22-,33-31-/t36-/m1/s1
AuxInfo	1/1/N:10,11,18,19,24,25,21,27,15,29,6,31,4,33,13,34,2,32,1,12,30,3,28,5,26,14,22,20,16,23,7,17,8,35,36,37,9,38,39,40,41,42,44,43,45/E:(39,40,41)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14;s15;s16;s17s20;s18s21;s19;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;;;s35s36;d9;;;;s8s35;s9s37;s36;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.9019,10.2942,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;10.2224,3.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.0359,9.7942,0;-2.5,6.0622,0;-1,-5.1962,0;9.3564,3.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-.1699,9.2942,0;-2,5.1962,0;-1.5,-4.3301,0;8.4904,4.2942,0;.6962,8.7942,0;7.6244,4.7942,0;1.5622,8.2942,0;6.7583,5.2942,0;2.4282,7.7942,0;5.8923,5.7942,0;3.2942,7.2942,0;5.0263,6.2942,0;4.1603,6.7942,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-2.5,7.7942,0;-7.9641,5.7942,0;-7.5981,7.1603,0;-6.5981,5.4282,0;-2.7679,8.7942,0;-4,6.9282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-1.9019,10.7942,0;-3.201,10.0442,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.9724,2.8612,0;10.4724,3.7272,0;10.6554,3.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.2859,9.3612,0;-.7859,10.2272,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.6064,4.2272,0;9.1064,3.3612,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-.4199,8.8612,0;.0801,9.7272,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.7404,4.7272,0;8.2404,3.8612,0;.4462,8.3612,0;.9462,9.2272,0;7.8744,5.2272,0;7.3744,4.3612,0;1.3122,7.8612,0;1.8122,8.7272,0;7.0083,5.7272,0;6.5083,4.8612,0;2.1782,7.3612,0;2.6782,8.2272,0;6.1423,6.2272,0;5.6423,5.3612,0;3.0442,6.8612,0;3.5442,7.7272,0;5.2763,6.7272,0;4.7763,5.8612,0;3.9103,6.3612,0;4.4103,7.2272,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-4.75,8.2272,0;
Duplicates	ChEBI187539_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187539_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187539_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187539_p7.sdf