CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186079_s0 (100642)

Formula C₃₇H₆₇O₁₀P

MW 702.9

InChIKey PNQJGJZKBMHGET-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.99

logP 8.8287

PSA 158.63

MR 195.44

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.95283

PM7_Total_Energy_ev -8582.15302

PM7_Electronic_Energy_ev -107447.65934

PM7_Dipole_Debye 4.84025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 653.53

PM7_COSMO_Volue_cubic_ang 991.39

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 2.5269505027275643

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tridecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,34-35,38-39H,3-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,34-35,38-39H,3-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/b13-11-,17-16-,21-19-/t34-,35+/m0/s1

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,31,12,2,1,11,3,29,5,13,27,19,25,21,22,15,16,32,34,33,35,36,37,7,8,41,42,38,39,40,43,44,46,47,45,48/E:(42,43)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,31,12,2,1,11,3,29,5,13,27,19,25,21,22,15,16,32,34,33,35,36,37,7,8,41,42,38,39,43,40,44,46,47,45,48/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29s30;;;;;s32s34;s33s35;d7;d8;;s32;s36;;s7s33;s8s37;s34;s35;d40s43s46s47;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s37;s41;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-2.866,8.4282,0;-.5,-6.0622,0;-2.866,20.4282,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.866,9.4282,0;-1,-5.1962,0;-2.866,19.4282,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-2.866,10.4282,0;-1.5,-4.3301,0;-2.866,18.4282,0;-2.866,11.4282,0;-2.866,17.4282,0;-2.866,12.4282,0;-2.866,16.4282,0;-2.866,13.4282,0;-2.866,15.4282,0;-2.866,14.4282,0;1,10.9282,0;-3,6.9282,0;1,8.9282,0;-1,6.9282,0;1,9.9282,0;-2,6.9282,0;-5.5,6.0622,0;-3.7321,7.9282,0;2,6.9282,0;1,11.9282,0;2,9.9282,0;1,5.9282,0;-4,6.9282,0;-2,7.9282,0;1,7.9282,0;0,6.9282,0;1,6.9282,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.366,20.4282,0;-2.366,20.4282,0;-2.866,20.9282,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.366,9.4282,0;-2.366,9.4282,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.366,19.4282,0;-3.366,19.4282,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.366,10.4282,0;-2.366,10.4282,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.366,18.4282,0;-3.366,18.4282,0;-3.366,11.4282,0;-2.366,11.4282,0;-2.366,17.4282,0;-3.366,17.4282,0;-3.366,12.4282,0;-2.366,12.4282,0;-2.366,16.4282,0;-3.366,16.4282,0;-3.366,13.4282,0;-2.366,13.4282,0;-2.366,15.4282,0;-3.366,15.4282,0;-3.366,14.4282,0;-2.366,14.4282,0;.5,10.9282,0;1.5,10.9282,0;-3,6.4282,0;-3,7.4282,0;1.5,8.9282,0;.5,8.9282,0;-1,7.4282,0;-1,6.4282,0;.5,9.9282,0;-2,6.4282,0;.567,12.1782,0;2.25,10.3612,0;1.433,5.6782,0;

Duplicates ChEBI186079_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186079_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186079_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186079_s0.sdf

Formula	C₃₇H₆₇O₁₀P
MW	702.9
InChIKey	PNQJGJZKBMHGET-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.99
logP	8.8287
PSA	158.63
MR	195.44
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.95283
PM7_Total_Energy_ev	-8582.15302
PM7_Electronic_Energy_ev	-107447.65934
PM7_Dipole_Debye	4.84025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	653.53
PM7_COSMO_Volue_cubic_ang	991.39
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	2.5269505027275643
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tridecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,34-35,38-39H,3-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,34-35,38-39H,3-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/b13-11-,17-16-,21-19-/t34-,35+/m0/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,31,12,2,1,11,3,29,5,13,27,19,25,21,22,15,16,32,34,33,35,36,37,7,8,41,42,38,39,40,43,44,46,47,45,48/E:(42,43)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,31,12,2,1,11,3,29,5,13,27,19,25,21,22,15,16,32,34,33,35,36,37,7,8,41,42,38,39,43,40,44,46,47,45,48/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29s30;;;;;s32s34;s33s35;d7;d8;;s32;s36;;s7s33;s8s37;s34;s35;d40s43s46s47;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s37;s41;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-2.866,8.4282,0;-.5,-6.0622,0;-2.866,20.4282,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.866,9.4282,0;-1,-5.1962,0;-2.866,19.4282,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-2.866,10.4282,0;-1.5,-4.3301,0;-2.866,18.4282,0;-2.866,11.4282,0;-2.866,17.4282,0;-2.866,12.4282,0;-2.866,16.4282,0;-2.866,13.4282,0;-2.866,15.4282,0;-2.866,14.4282,0;1,10.9282,0;-3,6.9282,0;1,8.9282,0;-1,6.9282,0;1,9.9282,0;-2,6.9282,0;-5.5,6.0622,0;-3.7321,7.9282,0;2,6.9282,0;1,11.9282,0;2,9.9282,0;1,5.9282,0;-4,6.9282,0;-2,7.9282,0;1,7.9282,0;0,6.9282,0;1,6.9282,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.366,20.4282,0;-2.366,20.4282,0;-2.866,20.9282,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.366,9.4282,0;-2.366,9.4282,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.366,19.4282,0;-3.366,19.4282,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.366,10.4282,0;-2.366,10.4282,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.366,18.4282,0;-3.366,18.4282,0;-3.366,11.4282,0;-2.366,11.4282,0;-2.366,17.4282,0;-3.366,17.4282,0;-3.366,12.4282,0;-2.366,12.4282,0;-2.366,16.4282,0;-3.366,16.4282,0;-3.366,13.4282,0;-2.366,13.4282,0;-2.366,15.4282,0;-3.366,15.4282,0;-3.366,14.4282,0;-2.366,14.4282,0;.5,10.9282,0;1.5,10.9282,0;-3,6.4282,0;-3,7.4282,0;1.5,8.9282,0;.5,8.9282,0;-1,7.4282,0;-1,6.4282,0;.5,9.9282,0;-2,6.4282,0;.567,12.1782,0;2.25,10.3612,0;1.433,5.6782,0;
Duplicates	ChEBI186079_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186079_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186079_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186079_s0.sdf