CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186938 (101411)

Formula C₃₆H₇₁O₇P

MW 646.93

InChIKey IQPPFDHSVKLRKE-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 38

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 13.14

logP 11.5004

PSA 112.1

MR 189.134

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.87074

PM7_Total_Energy_ev -7629.43859

PM7_Electronic_Energy_ev -82993.69516

PM7_Dipole_Debye 2.51353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 714.17

PM7_COSMO_Volue_cubic_ang 921.98

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.5815477540340166

OPENEYE_Name [(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] heptadecanoate

SMILES C(=COCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)CO/C=CCCCCCCCCCCCCCC

InChI 1/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,35H,3-29,31,33-34H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,35H,3-29,31,33-34H2,1-2H3,(H2,38,39,40)/b32-30-/t35-/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,33,26,31,22,27,18,23,14,19,10,15,6,11,1,7,2,34,35,36,3,37,38,39,40,41,43,42,44/E:(38,39,40)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,33,26,31,22,27,18,23,14,19,10,15,6,11,1,7,2,34,35,36,3,37,39,40,38,41,43,42,44/E:(38,39)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31s32;;;s34s35;d3;;;;s2s34;s3s36;s35;d38s39s40s43;s1;s2;s4;s4;s4;s5;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;s40;/rC:;-.5,-.866,0;.7321,-3.4641,0;-7,12.1244,0;14.5885,-11.4641,0;-.5,.866,0;1.5981,-3.9641,0;-6.5,11.2583,0;13.7224,-10.9641,0;-1,1.7321,0;2.4641,-4.4641,0;-6,10.3923,0;12.8564,-10.4641,0;-1.5,2.5981,0;3.3301,-4.9641,0;-5.5,9.5263,0;11.9904,-9.9641,0;-2,3.4641,0;4.1962,-5.4641,0;-5,8.6603,0;11.1244,-9.4641,0;-2.5,4.3301,0;5.0622,-5.9641,0;-4.5,7.7942,0;10.2583,-8.9641,0;-3,5.1962,0;5.9282,-6.4641,0;-4,6.9282,0;9.3923,-8.4641,0;-3.5,6.0622,0;6.7942,-6.9641,0;8.5263,-7.9641,0;7.6603,-7.4641,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;-1.634,-6.5622,0;0,-1.7321,0;-.134,-3.9641,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;14.8385,-11.0311,0;14.3385,-11.8971,0;15.0215,-11.7141,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;-6.067,11.5083,0;-6.933,11.0083,0;13.4724,-11.3971,0;13.9724,-10.5311,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;-5.567,10.6423,0;-6.433,10.1423,0;12.6064,-10.8971,0;13.1064,-10.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;-5.067,9.7763,0;-5.933,9.2763,0;11.7404,-10.3971,0;12.2404,-9.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;-4.567,8.9103,0;-5.433,8.4103,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;-4.067,8.0442,0;-4.933,7.5442,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-3.433,4.9462,0;-2.567,5.4462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;-3.567,7.1782,0;-4.433,6.6782,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-3.933,5.8122,0;-3.067,6.3122,0;7.0442,-6.5311,0;6.5442,-7.3971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;7.9103,-7.0311,0;7.4103,-7.8971,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;-3.799,-5.8122,0;-1.201,-6.3122,0;

Duplicates ChEBI186938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186938.sdf

Formula	C₃₆H₇₁O₇P
MW	646.93
InChIKey	IQPPFDHSVKLRKE-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	38
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	13.14
logP	11.5004
PSA	112.1
MR	189.134
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.87074
PM7_Total_Energy_ev	-7629.43859
PM7_Electronic_Energy_ev	-82993.69516
PM7_Dipole_Debye	2.51353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	714.17
PM7_COSMO_Volue_cubic_ang	921.98
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.5815477540340166
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] heptadecanoate
SMILES	C(=COCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)CO/C=CCCCCCCCCCCCCCC
InChI	1/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,35H,3-29,31,33-34H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,35H,3-29,31,33-34H2,1-2H3,(H2,38,39,40)/b32-30-/t35-/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,33,26,31,22,27,18,23,14,19,10,15,6,11,1,7,2,34,35,36,3,37,38,39,40,41,43,42,44/E:(38,39,40)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,33,26,31,22,27,18,23,14,19,10,15,6,11,1,7,2,34,35,36,3,37,39,40,38,41,43,42,44/E:(38,39)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31s32;;;s34s35;d3;;;;s2s34;s3s36;s35;d38s39s40s43;s1;s2;s4;s4;s4;s5;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;s40;/rC:;-.5,-.866,0;.7321,-3.4641,0;-7,12.1244,0;14.5885,-11.4641,0;-.5,.866,0;1.5981,-3.9641,0;-6.5,11.2583,0;13.7224,-10.9641,0;-1,1.7321,0;2.4641,-4.4641,0;-6,10.3923,0;12.8564,-10.4641,0;-1.5,2.5981,0;3.3301,-4.9641,0;-5.5,9.5263,0;11.9904,-9.9641,0;-2,3.4641,0;4.1962,-5.4641,0;-5,8.6603,0;11.1244,-9.4641,0;-2.5,4.3301,0;5.0622,-5.9641,0;-4.5,7.7942,0;10.2583,-8.9641,0;-3,5.1962,0;5.9282,-6.4641,0;-4,6.9282,0;9.3923,-8.4641,0;-3.5,6.0622,0;6.7942,-6.9641,0;8.5263,-7.9641,0;7.6603,-7.4641,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;.7321,-2.4641,0;-3,-6.9282,0;-3.366,-5.5622,0;-1.634,-6.5622,0;0,-1.7321,0;-.134,-3.9641,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;14.8385,-11.0311,0;14.3385,-11.8971,0;15.0215,-11.7141,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;-6.067,11.5083,0;-6.933,11.0083,0;13.4724,-11.3971,0;13.9724,-10.5311,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;-5.567,10.6423,0;-6.433,10.1423,0;12.6064,-10.8971,0;13.1064,-10.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;-5.067,9.7763,0;-5.933,9.2763,0;11.7404,-10.3971,0;12.2404,-9.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;-4.567,8.9103,0;-5.433,8.4103,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;-4.067,8.0442,0;-4.933,7.5442,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-3.433,4.9462,0;-2.567,5.4462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;-3.567,7.1782,0;-4.433,6.6782,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-3.933,5.8122,0;-3.067,6.3122,0;7.0442,-6.5311,0;6.5442,-7.3971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;7.9103,-7.0311,0;7.4103,-7.8971,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.433,-3.2141,0;-3.799,-5.8122,0;-1.201,-6.3122,0;
Duplicates	ChEBI186938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186938.sdf