CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184925_s0_p0 (99613)

Formula C₃₀H₅₅O₁₂P

MW 638.73

InChIKey WTQFXOBYEPMAGR-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 36

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.4

logP 4.6958

PSA 195.93

MR 164.101

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -646.21932

PM7_Total_Energy_ev -8150.8965

PM7_Electronic_Energy_ev -90514.65772

PM7_Dipole_Debye 8.94403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 591.85

PM7_COSMO_Volue_cubic_ang 843.94

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 3.2007960396039605

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propyl] hexadecanoate

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C30H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)39-24-28(25-41-43(37,38)40-23-27(34)22-32)42-30(36)20-15-17-26(33)18-16-21-31/h16,18,21,26-28,32-34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)39-24-28(25-41-43(37,38)40-23-27(34)22-32)42-30(36)20-15-17-26(33)18-16-21-31/h16,18,21,26-28,32-34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t26-,27+,28-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,26,25,27,28,29,30,4,5,31,35,36,37,32,33,34,38,39,41,42,40,43/E:(37,38)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,26,25,27,28,29,30,4,5,31,35,36,37,32,33,38,34,39,41,42,40,43/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;;;;s2s23;s24s26;s25s27;d3;d4;d5;;s24;s28;s29;;s4s25;s5s30;s26;s27;d34s38s41s42;s1;s2;s3;s6;s6;s6;s7;s7;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;s29;s30;s35;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;4.0981,-1.0981,0;2.634,-6.5622,0;5.0981,-2.8301,0;4.366,-5.5622,0;0,-1.7321,0;4.5981,-1.9641,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;3.5981,-.2321,0;-.866,-2.2321,0;5.4641,-1.4641,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;3.6651,-1.3481,0;4.5311,-.8481,0;2.884,-6.9952,0;2.384,-6.1292,0;5.5311,-2.5801,0;4.6651,-3.0801,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;4.1651,-2.2141,0;3.75,-6.4952,0;3.0981,-.2321,0;-1.299,-1.9821,0;5.4641,-.9641,0;7.0981,-5.4282,0;

Duplicates ChEBI184925_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184925_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184925_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184925_s0_p0.sdf

Formula	C₃₀H₅₅O₁₂P
MW	638.73
InChIKey	WTQFXOBYEPMAGR-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	36
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.4
logP	4.6958
PSA	195.93
MR	164.101
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-646.21932
PM7_Total_Energy_ev	-8150.8965
PM7_Electronic_Energy_ev	-90514.65772
PM7_Dipole_Debye	8.94403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	591.85
PM7_COSMO_Volue_cubic_ang	843.94
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	3.2007960396039605
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propyl] hexadecanoate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C30H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)39-24-28(25-41-43(37,38)40-23-27(34)22-32)42-30(36)20-15-17-26(33)18-16-21-31/h16,18,21,26-28,32-34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)39-24-28(25-41-43(37,38)40-23-27(34)22-32)42-30(36)20-15-17-26(33)18-16-21-31/h16,18,21,26-28,32-34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t26-,27+,28-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,26,25,27,28,29,30,4,5,31,35,36,37,32,33,34,38,39,41,42,40,43/E:(37,38)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,3,24,26,25,27,28,29,30,4,5,31,35,36,37,32,33,38,34,39,41,42,40,43/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;;;;s2s23;s24s26;s25s27;d3;d4;d5;;s24;s28;s29;;s4s25;s5s30;s26;s27;d34s38s41s42;s1;s2;s3;s6;s6;s6;s7;s7;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;s29;s30;s35;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;4.0981,-1.0981,0;2.634,-6.5622,0;5.0981,-2.8301,0;4.366,-5.5622,0;0,-1.7321,0;4.5981,-1.9641,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;3.5981,-.2321,0;-.866,-2.2321,0;5.4641,-1.4641,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;3.6651,-1.3481,0;4.5311,-.8481,0;2.884,-6.9952,0;2.384,-6.1292,0;5.5311,-2.5801,0;4.6651,-3.0801,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;4.1651,-2.2141,0;3.75,-6.4952,0;3.0981,-.2321,0;-1.299,-1.9821,0;5.4641,-.9641,0;7.0981,-5.4282,0;
Duplicates	ChEBI184925_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184925_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184925_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184925_s0_p0.sdf