CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187782_s0_p0 (102187)

Formula C₃₃H₅₉O₁₀P

MW 646.8

InChIKey JKUOYOSPPXSBJG-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.09

logP 7.4349

PSA 166.47

MR 175.801

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.11167

PM7_Total_Energy_ev -7983.19213

PM7_Electronic_Energy_ev -94423.77081

PM7_Dipole_Debye 4.22543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 582.59

PM7_COSMO_Volue_cubic_ang 897.98

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.87554339538013

OPENEYE_Name [(2~{R})-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)COP(=O)(O)O

InChI 1/C33H59O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,30-31,35H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C33H59O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,30-31,35H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/b10-9-,24-22+/t30-,31-/m1/s1

AuxInfo 1/1/N:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,1,29,2,11,12,5,30,31,32,33,6,7,34,38,35,36,37,39,40,41,43,42,44/E:(38,39,40)/F:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,1,29,2,11,12,5,30,31,32,33,6,7,34,38,35,36,39,40,37,41,43,42,44/E:(38,39)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s26;s27;s28;;;s2s29;s30s31;d5;d6;d7;;s32;;;s6s30;s7s33;s31;d37s39s40s43;s1;s2;s3;s4;s5;s8;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;s33;s38;s39;s40;/rC:;-.5,-.866,0;-3.1602,-15.5263,0;-4.0263,-15.0263,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;-4.0263,-7.0263,0;-2.2942,-15.0263,0;-4.0263,-14.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-4.0263,-8.0263,0;-1.4282,-14.5263,0;-4.0263,-13.0263,0;2.0359,-12.5263,0;3,-6.9282,0;-4.0263,-9.0263,0;-.5622,-14.0263,0;-4.0263,-12.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-4.0263,-10.0263,0;.3039,-13.5263,0;-4.0263,-11.0263,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;4.634,-10.0263,0;6.366,-9.0263,0;0,-1.7321,0;5.5,-9.5263,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;8.9641,-7.5263,0;-.866,-2.2321,0;8.5981,-8.8923,0;7.5981,-7.1603,0;3.768,-10.5263,0;5,-8.6603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-3.1602,-16.0263,0;-4.4593,-15.2763,0;-.25,1.299,0;-3.5263,-7.0263,0;-4.5263,-7.0263,0;-4.0263,-6.5263,0;-2.5442,-14.5933,0;-2.0442,-15.4593,0;-3.5263,-14.0263,0;-4.5263,-14.0263,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-4.5263,-8.0263,0;-3.5263,-8.0263,0;-1.6782,-14.0933,0;-1.1782,-14.9593,0;-3.5263,-13.0263,0;-4.5263,-13.0263,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.5263,-9.0263,0;-3.5263,-9.0263,0;-.8122,-13.5933,0;-.3122,-14.4593,0;-3.5263,-12.0263,0;-4.5263,-12.0263,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.5263,-10.0263,0;-3.5263,-10.0263,0;.0539,-13.0933,0;.5539,-13.9593,0;-3.5263,-11.0263,0;-4.5263,-11.0263,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;4.884,-10.4593,0;4.384,-9.5933,0;6.116,-8.5933,0;6.616,-9.4593,0;.433,-1.4821,0;5.75,-9.9593,0;-1.299,-1.9821,0;9.0981,-8.8923,0;7.0981,-7.1603,0;

Duplicates ChEBI187782_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187782_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187782_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187782_s0_p0.sdf

Formula	C₃₃H₅₉O₁₀P
MW	646.8
InChIKey	JKUOYOSPPXSBJG-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.09
logP	7.4349
PSA	166.47
MR	175.801
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.11167
PM7_Total_Energy_ev	-7983.19213
PM7_Electronic_Energy_ev	-94423.77081
PM7_Dipole_Debye	4.22543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	582.59
PM7_COSMO_Volue_cubic_ang	897.98
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.87554339538013
OPENEYE_Name	[(2~{R})-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)COP(=O)(O)O
InChI	1/C33H59O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,30-31,35H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C33H59O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,30-31,35H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/b10-9-,24-22+/t30-,31-/m1/s1
AuxInfo	1/1/N:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,1,29,2,11,12,5,30,31,32,33,6,7,34,38,35,36,37,39,40,41,43,42,44/E:(38,39,40)/F:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,1,29,2,11,12,5,30,31,32,33,6,7,34,38,35,36,39,40,37,41,43,42,44/E:(38,39)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s26;s27;s28;;;s2s29;s30s31;d5;d6;d7;;s32;;;s6s30;s7s33;s31;d37s39s40s43;s1;s2;s3;s4;s5;s8;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;s33;s38;s39;s40;/rC:;-.5,-.866,0;-3.1602,-15.5263,0;-4.0263,-15.0263,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;-4.0263,-7.0263,0;-2.2942,-15.0263,0;-4.0263,-14.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-4.0263,-8.0263,0;-1.4282,-14.5263,0;-4.0263,-13.0263,0;2.0359,-12.5263,0;3,-6.9282,0;-4.0263,-9.0263,0;-.5622,-14.0263,0;-4.0263,-12.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-4.0263,-10.0263,0;.3039,-13.5263,0;-4.0263,-11.0263,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;4.634,-10.0263,0;6.366,-9.0263,0;0,-1.7321,0;5.5,-9.5263,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;8.9641,-7.5263,0;-.866,-2.2321,0;8.5981,-8.8923,0;7.5981,-7.1603,0;3.768,-10.5263,0;5,-8.6603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-3.1602,-16.0263,0;-4.4593,-15.2763,0;-.25,1.299,0;-3.5263,-7.0263,0;-4.5263,-7.0263,0;-4.0263,-6.5263,0;-2.5442,-14.5933,0;-2.0442,-15.4593,0;-3.5263,-14.0263,0;-4.5263,-14.0263,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-4.5263,-8.0263,0;-3.5263,-8.0263,0;-1.6782,-14.0933,0;-1.1782,-14.9593,0;-3.5263,-13.0263,0;-4.5263,-13.0263,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.5263,-9.0263,0;-3.5263,-9.0263,0;-.8122,-13.5933,0;-.3122,-14.4593,0;-3.5263,-12.0263,0;-4.5263,-12.0263,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.5263,-10.0263,0;-3.5263,-10.0263,0;.0539,-13.0933,0;.5539,-13.9593,0;-3.5263,-11.0263,0;-4.5263,-11.0263,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;4.884,-10.4593,0;4.384,-9.5933,0;6.116,-8.5933,0;6.616,-9.4593,0;.433,-1.4821,0;5.75,-9.9593,0;-1.299,-1.9821,0;9.0981,-8.8923,0;7.0981,-7.1603,0;
Duplicates	ChEBI187782_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187782_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187782_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187782_s0_p0.sdf