CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186052_p0 (100615)

Formula C₃₅H₆₁O₈P

MW 640.84

InChIKey RDGYLJRHOUXXBC-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.22

logP 9.6173

PSA 129.17

MR 183.105

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.80994

PM7_Total_Energy_ev -7664.81275

PM7_Electronic_Energy_ev -91927.87863

PM7_Dipole_Debye 2.70833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 601.06

PM7_COSMO_Volue_cubic_ang 915.07

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 2.6183941741217542

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCC

InChI 1/C35H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,20,22,33H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C35H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,20,22,33H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b12-10-,13-11-,17-16-,22-20-/t33-/m1/s1

AuxInfo 1/1/N:12,11,22,21,29,25,24,17,16,7,6,8,4,18,14,2,1,13,26,3,30,5,32,15,31,23,27,28,19,20,33,34,35,9,10,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:12,11,22,21,29,25,24,17,16,7,6,8,4,18,14,2,1,13,26,3,30,5,32,15,31,23,27,28,19,20,33,34,35,9,10,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17s21;s18;s19;s20s23;s22s24;s26;s27;s30s31;;;s33s34;d9;d10;;;;s9s33;s10s35;s34;d38s39s40s43;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s39;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;5.0263,13.2942,0;4.1603,13.7942,0;-2.7679,9.7942,0;-3,6.9282,0;8.4904,15.2942,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;5.8923,13.7942,0;3.2942,13.2942,0;-1.9019,10.2942,0;-2.5,6.0622,0;7.6244,14.7942,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;6.7583,14.2942,0;2.4282,12.7942,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;1.5622,12.2942,0;-.1699,11.2942,0;.6962,11.7942,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-3.634,10.2942,0;-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;5.0263,12.7942,0;4.1603,14.2942,0;8.2404,15.7272,0;8.7404,14.8612,0;8.9234,15.5442,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.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;5.6423,14.2272,0;6.1423,13.3612,0;3.5442,12.8612,0;3.0442,13.7272,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;7.8744,14.3612,0;7.3744,15.2272,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.5083,14.7272,0;7.0083,13.8612,0;2.6782,12.3612,0;2.1782,13.2272,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;1.8122,11.8612,0;1.3122,12.7272,0;-.4199,11.7272,0;.0801,10.8612,0;.9462,11.3612,0;.4462,12.2272,0;-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;-8.0981,7.1603,0;-6.0981,5.4282,0;

Duplicates ChEBI186052_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186052_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186052_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186052_p0.sdf

Formula	C₃₅H₆₁O₈P
MW	640.84
InChIKey	RDGYLJRHOUXXBC-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.22
logP	9.6173
PSA	129.17
MR	183.105
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.80994
PM7_Total_Energy_ev	-7664.81275
PM7_Electronic_Energy_ev	-91927.87863
PM7_Dipole_Debye	2.70833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	601.06
PM7_COSMO_Volue_cubic_ang	915.07
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	2.6183941741217542
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C35H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,20,22,33H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C35H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,20,22,33H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b12-10-,13-11-,17-16-,22-20-/t33-/m1/s1
AuxInfo	1/1/N:12,11,22,21,29,25,24,17,16,7,6,8,4,18,14,2,1,13,26,3,30,5,32,15,31,23,27,28,19,20,33,34,35,9,10,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:12,11,22,21,29,25,24,17,16,7,6,8,4,18,14,2,1,13,26,3,30,5,32,15,31,23,27,28,19,20,33,34,35,9,10,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17s21;s18;s19;s20s23;s22s24;s26;s27;s30s31;;;s33s34;d9;d10;;;;s9s33;s10s35;s34;d38s39s40s43;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s39;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;5.0263,13.2942,0;4.1603,13.7942,0;-2.7679,9.7942,0;-3,6.9282,0;8.4904,15.2942,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;5.8923,13.7942,0;3.2942,13.2942,0;-1.9019,10.2942,0;-2.5,6.0622,0;7.6244,14.7942,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;6.7583,14.2942,0;2.4282,12.7942,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;1.5622,12.2942,0;-.1699,11.2942,0;.6962,11.7942,0;-3.634,8.2942,0;-5.366,7.2942,0;-4.5,7.7942,0;-3.634,10.2942,0;-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;5.0263,12.7942,0;4.1603,14.2942,0;8.2404,15.7272,0;8.7404,14.8612,0;8.9234,15.5442,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.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;5.6423,14.2272,0;6.1423,13.3612,0;3.5442,12.8612,0;3.0442,13.7272,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;7.8744,14.3612,0;7.3744,15.2272,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.5083,14.7272,0;7.0083,13.8612,0;2.6782,12.3612,0;2.1782,13.2272,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;1.8122,11.8612,0;1.3122,12.7272,0;-.4199,11.7272,0;.0801,10.8612,0;.9462,11.3612,0;.4462,12.2272,0;-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;-8.0981,7.1603,0;-6.0981,5.4282,0;
Duplicates	ChEBI186052_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186052_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186052_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186052_p0.sdf