CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186412 (100947)

Formula C₃₅H₆₁O₈P

MW 640.84

InChIKey YWCNTUOGAOVKRY-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 19

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 9.62

logP 9.6173

PSA 129.17

MR 183.105

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.78895

PM7_Total_Energy_ev -7664.80191

PM7_Electronic_Energy_ev -89396.04132

PM7_Dipole_Debye 3.70073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 614.57

PM7_COSMO_Volue_cubic_ang 911.67

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.68016533422163

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C35H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,33H,3-10,12,14,17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C35H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,33H,3-10,12,14,17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/b13-11-,16-15-,19-18-,24-22-/t33-/m1/s1

AuxInfo 1/1/N:11,12,20,21,25,26,23,28,17,30,8,32,6,15,4,2,13,1,3,14,31,5,29,7,27,16,24,22,18,19,33,34,35,9,10,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:11,12,20,21,25,26,23,28,17,30,8,32,6,15,4,2,13,1,3,14,31,5,29,7,27,16,24,22,18,19,33,34,35,9,10,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s19;s17;s18;s20s23;s21;s24;s26;s27;s28;s29;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-7.7583,-15.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;.9019,-10.2942,0;1.5,-6.0622,0;6,3.4641,0;-6.8923,-14.7942,0;1,-5.1962,0;4,3.4641,0;.0359,-10.7942,0;5,3.4641,0;-6.0263,-14.2942,0;-.8301,-11.2942,0;-5.1603,-13.7942,0;-1.6962,-11.7942,0;-4.2942,-13.2942,0;-2.5622,-12.2942,0;-3.4282,-12.7942,0;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;2.634,-10.2942,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;5.5981,-5.4282,0;1.7679,-8.7942,0;3,-6.9282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-7.5083,-15.7272,0;-8.0083,-14.8612,0;-8.1913,-15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-7.1423,-14.3612,0;-6.6423,-15.2272,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-6.2763,-13.8612,0;-5.7763,-14.7272,0;-.5801,-11.7272,0;-1.0801,-10.8612,0;-5.4103,-13.3612,0;-4.9103,-14.2272,0;-1.4462,-12.2272,0;-1.9462,-11.3612,0;-4.5442,-12.8612,0;-4.0442,-13.7272,0;-2.3122,-12.7272,0;-2.8122,-11.8612,0;-3.6782,-12.3612,0;-3.1782,-13.2272,0;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;7.0981,-7.1603,0;5.0981,-5.4282,0;

Duplicates ChEBI186412

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186412.sdf

Formula	C₃₅H₆₁O₈P
MW	640.84
InChIKey	YWCNTUOGAOVKRY-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	19
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	9.62
logP	9.6173
PSA	129.17
MR	183.105
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.78895
PM7_Total_Energy_ev	-7664.80191
PM7_Electronic_Energy_ev	-89396.04132
PM7_Dipole_Debye	3.70073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	614.57
PM7_COSMO_Volue_cubic_ang	911.67
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.68016533422163
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C35H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,33H,3-10,12,14,17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C35H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,33H,3-10,12,14,17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/b13-11-,16-15-,19-18-,24-22-/t33-/m1/s1
AuxInfo	1/1/N:11,12,20,21,25,26,23,28,17,30,8,32,6,15,4,2,13,1,3,14,31,5,29,7,27,16,24,22,18,19,33,34,35,9,10,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:11,12,20,21,25,26,23,28,17,30,8,32,6,15,4,2,13,1,3,14,31,5,29,7,27,16,24,22,18,19,33,34,35,9,10,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s19;s17;s18;s20s23;s21;s24;s26;s27;s28;s29;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-7.7583,-15.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;.9019,-10.2942,0;1.5,-6.0622,0;6,3.4641,0;-6.8923,-14.7942,0;1,-5.1962,0;4,3.4641,0;.0359,-10.7942,0;5,3.4641,0;-6.0263,-14.2942,0;-.8301,-11.2942,0;-5.1603,-13.7942,0;-1.6962,-11.7942,0;-4.2942,-13.2942,0;-2.5622,-12.2942,0;-3.4282,-12.7942,0;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;2.634,-10.2942,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;5.5981,-5.4282,0;1.7679,-8.7942,0;3,-6.9282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-7.5083,-15.7272,0;-8.0083,-14.8612,0;-8.1913,-15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-7.1423,-14.3612,0;-6.6423,-15.2272,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-6.2763,-13.8612,0;-5.7763,-14.7272,0;-.5801,-11.7272,0;-1.0801,-10.8612,0;-5.4103,-13.3612,0;-4.9103,-14.2272,0;-1.4462,-12.2272,0;-1.9462,-11.3612,0;-4.5442,-12.8612,0;-4.0442,-13.7272,0;-2.3122,-12.7272,0;-2.8122,-11.8612,0;-3.6782,-12.3612,0;-3.1782,-13.2272,0;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;7.0981,-7.1603,0;5.0981,-5.4282,0;
Duplicates	ChEBI186412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186412.sdf