CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185690_s0 (100289)

Formula C₃₄H₆₁O₁₃P

MW 708.82

InChIKey KRELQGFNCRRAOK-FASTWFIQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 40

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.73

logP 6.3501

PSA 213

MR 183.939

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -714.82504

PM7_Total_Energy_ev -9019.62027

PM7_Electronic_Energy_ev -104481.36473

PM7_Dipole_Debye 3.18659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 658.31

PM7_COSMO_Volue_cubic_ang 941.39

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -5.729

PM7_Electronigativity_ev 5.729

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 3.682836736983842

OPENEYE_Name (~{E})-12-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C34H61O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-33(40)44-27-31(28-46-48(42,43)45-26-30(37)25-35)47-34(41)22-19-16-13-14-17-20-29(36)23-24-32(38)39/h23-24,30-31,35,37H,2-22,25-28H2,1H3,(H,38,39)(H,42,43)/f/h38,42H

InChI_3D 1S/C34H61O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-33(40)44-27-31(28-46-48(42,43)45-26-30(37)25-35)47-34(41)22-19-16-13-14-17-20-29(36)23-24-32(38)39/h23-24,30-31,35,37H,2-22,25-28H2,1H3,(H,38,39)(H,42,43)/b24-23+/t30-,31+/m0/s1

AuxInfo 1/1/N:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,31,30,32,3,33,34,4,5,6,41,35,42,36,40,37,38,39,43,44,46,47,45,48/E:(38,39)(42,43)/F:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,31,30,32,3,33,34,4,5,6,41,35,42,40,36,37,38,43,39,44,46,47,45,48/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;;;;s29s31;s30s32;d3;d4;d5;d6;;s4;s29;s33;;s5s30;s6s34;s31;s32;d39s43s46s47;s1;s2;s7;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;s34;s40;s41;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10.866,-15.768,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10.866,-14.768,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10.866,-13.768,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10.866,-12.768,0;-4.5,.866,0;-10.866,-4.768,0;-10.866,-11.768,0;-10.866,-5.768,0;-10.866,-10.768,0;-10.866,-6.768,0;-10.866,-9.768,0;-10.866,-7.768,0;-10.866,-8.768,0;-6,4.7321,0;-10,.732,0;-8,4.732,0;-10,2.732,0;-7,4.7321,0;-10,1.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-5,4.7321,0;-7,5.7321,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-9,4.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.366,-15.768,0;-10.366,-15.768,0;-10.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-10.366,-14.768,0;-11.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-10.366,-13.768,0;-11.366,-13.768,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-10.366,-12.768,0;-11.366,-12.768,0;-4.5,1.366,0;-4.5,.366,0;-11.366,-4.768,0;-10.366,-4.768,0;-10.366,-11.768,0;-11.366,-11.768,0;-11.366,-5.768,0;-10.366,-5.768,0;-10.366,-10.768,0;-11.366,-10.768,0;-11.366,-6.768,0;-10.366,-6.768,0;-10.366,-9.768,0;-11.366,-9.768,0;-11.366,-7.768,0;-10.366,-7.768,0;-10.366,-8.768,0;-11.366,-8.768,0;-6,4.2321,0;-6,5.2321,0;-10.5,.732,0;-9.5,.732,0;-8,5.232,0;-8,4.232,0;-9.5,2.732,0;-10.5,2.732,0;-7,4.2321,0;-10.5,1.732,0;-.25,-3.0311,0;-4.75,4.299,0;-6.567,5.9821,0;-11.25,5.1651,0;

Duplicates ChEBI185690_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185690_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185690_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185690_s0.sdf

Formula	C₃₄H₆₁O₁₃P
MW	708.82
InChIKey	KRELQGFNCRRAOK-FASTWFIQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	40
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.73
logP	6.3501
PSA	213
MR	183.939
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-714.82504
PM7_Total_Energy_ev	-9019.62027
PM7_Electronic_Energy_ev	-104481.36473
PM7_Dipole_Debye	3.18659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	658.31
PM7_COSMO_Volue_cubic_ang	941.39
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-5.729
PM7_Electronigativity_ev	5.729
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	3.682836736983842
OPENEYE_Name	(~{E})-12-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C34H61O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-33(40)44-27-31(28-46-48(42,43)45-26-30(37)25-35)47-34(41)22-19-16-13-14-17-20-29(36)23-24-32(38)39/h23-24,30-31,35,37H,2-22,25-28H2,1H3,(H,38,39)(H,42,43)/f/h38,42H
InChI_3D	1S/C34H61O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-33(40)44-27-31(28-46-48(42,43)45-26-30(37)25-35)47-34(41)22-19-16-13-14-17-20-29(36)23-24-32(38)39/h23-24,30-31,35,37H,2-22,25-28H2,1H3,(H,38,39)(H,42,43)/b24-23+/t30-,31+/m0/s1
AuxInfo	1/1/N:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,31,30,32,3,33,34,4,5,6,41,35,42,36,40,37,38,39,43,44,46,47,45,48/E:(38,39)(42,43)/F:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,31,30,32,3,33,34,4,5,6,41,35,42,40,36,37,38,43,39,44,46,47,45,48/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;;;;s29s31;s30s32;d3;d4;d5;d6;;s4;s29;s33;;s5s30;s6s34;s31;s32;d39s43s46s47;s1;s2;s7;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;s34;s40;s41;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10.866,-15.768,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10.866,-14.768,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10.866,-13.768,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10.866,-12.768,0;-4.5,.866,0;-10.866,-4.768,0;-10.866,-11.768,0;-10.866,-5.768,0;-10.866,-10.768,0;-10.866,-6.768,0;-10.866,-9.768,0;-10.866,-7.768,0;-10.866,-8.768,0;-6,4.7321,0;-10,.732,0;-8,4.732,0;-10,2.732,0;-7,4.7321,0;-10,1.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-5,4.7321,0;-7,5.7321,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-9,4.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.366,-15.768,0;-10.366,-15.768,0;-10.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-10.366,-14.768,0;-11.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-10.366,-13.768,0;-11.366,-13.768,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-10.366,-12.768,0;-11.366,-12.768,0;-4.5,1.366,0;-4.5,.366,0;-11.366,-4.768,0;-10.366,-4.768,0;-10.366,-11.768,0;-11.366,-11.768,0;-11.366,-5.768,0;-10.366,-5.768,0;-10.366,-10.768,0;-11.366,-10.768,0;-11.366,-6.768,0;-10.366,-6.768,0;-10.366,-9.768,0;-11.366,-9.768,0;-11.366,-7.768,0;-10.366,-7.768,0;-10.366,-8.768,0;-11.366,-8.768,0;-6,4.2321,0;-6,5.2321,0;-10.5,.732,0;-9.5,.732,0;-8,5.232,0;-8,4.232,0;-9.5,2.732,0;-10.5,2.732,0;-7,4.2321,0;-10.5,1.732,0;-.25,-3.0311,0;-4.75,4.299,0;-6.567,5.9821,0;-11.25,5.1651,0;
Duplicates	ChEBI185690_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185690_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185690_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185690_s0.sdf