CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187045_s0 (101503)

Formula C₃₇H₆₅O₁₀P

MW 700.89

InChIKey KZCBPJACARODPB-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 38

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 8.34

logP 8.6047

PSA 158.63

MR 194.966

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.79753

PM7_Total_Energy_ev -8554.37234

PM7_Electronic_Energy_ev -103965.15508

PM7_Dipole_Debye 5.46279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 662.45

PM7_COSMO_Volue_cubic_ang 946.75

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.5799745204158184

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

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

InChI 1/C37H65O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34-35,38-39H,3-4,6,8-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C37H65O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34-35,38-39H,3-4,6,8-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/b7-5-,13-11-,17-16-,21-19-/t34-,35+/m0/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,31,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,32,34,33,35,36,37,9,10,41,42,38,39,40,43,44,46,47,45,48/E:(42,43)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,31,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,32,34,33,35,36,37,9,10,41,42,38,39,43,40,44,46,47,45,48/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29s30;;;;;s32s34;s33s35;d9;d10;;s32;s36;;s9s33;s10s37;s34;s35;d40s43s46s47;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;s35;s36;s37;s41;s42;s43;/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;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,17.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,16.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,15.0981,0;9.366,8.0981,0;9.366,14.0981,0;9.366,9.0981,0;9.366,13.0981,0;9.366,10.0981,0;9.366,12.0981,0;9.366,11.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,17.0981,0;8.866,17.0981,0;9.366,17.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,16.0981,0;9.866,16.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,15.0981,0;9.866,15.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,11.0981,0;8.866,11.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;

Duplicates ChEBI187045_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187045_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187045_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187045_s0.sdf

Formula	C₃₇H₆₅O₁₀P
MW	700.89
InChIKey	KZCBPJACARODPB-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	38
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	8.34
logP	8.6047
PSA	158.63
MR	194.966
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.79753
PM7_Total_Energy_ev	-8554.37234
PM7_Electronic_Energy_ev	-103965.15508
PM7_Dipole_Debye	5.46279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	662.45
PM7_COSMO_Volue_cubic_ang	946.75
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.5799745204158184
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=C/C/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C37H65O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34-35,38-39H,3-4,6,8-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C37H65O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34-35,38-39H,3-4,6,8-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/b7-5-,13-11-,17-16-,21-19-/t34-,35+/m0/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,31,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,32,34,33,35,36,37,9,10,41,42,38,39,40,43,44,46,47,45,48/E:(42,43)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,31,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,32,34,33,35,36,37,9,10,41,42,38,39,43,40,44,46,47,45,48/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29s30;;;;;s32s34;s33s35;d9;d10;;s32;s36;;s9s33;s10s37;s34;s35;d40s43s46s47;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;s35;s36;s37;s41;s42;s43;/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;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,17.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,16.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,15.0981,0;9.366,8.0981,0;9.366,14.0981,0;9.366,9.0981,0;9.366,13.0981,0;9.366,10.0981,0;9.366,12.0981,0;9.366,11.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,17.0981,0;8.866,17.0981,0;9.366,17.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,16.0981,0;9.866,16.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,15.0981,0;9.866,15.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,11.0981,0;8.866,11.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;
Duplicates	ChEBI187045_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187045_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187045_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187045_s0.sdf