CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184648_s0 (99349)

Formula C₃₀H₅₃O₁₂P

MW 636.72

InChIKey HBOKFSNIKIKNHB-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.41

logP 4.904

PSA 192.77

MR 163.139

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -637.45816

PM7_Total_Energy_ev -8123.71349

PM7_Electronic_Energy_ev -89066.39735

PM7_Dipole_Debye 5.48693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 583.11

PM7_COSMO_Volue_cubic_ang 826.16

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.7565

PM7_Electronigativity_ev 5.7565

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 4.030810394112638

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

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

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

InChI 1/C30H53O12P/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/h16,18,21,27-28,32,34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H53O12P/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/h16,18,21,27-28,32,34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t27-,28+/m0/s1

AuxInfo 1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,1,8,2,9,10,3,25,27,26,28,4,29,30,5,6,31,36,32,37,33,34,35,38,39,41,42,40,43/E:(37,38)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,1,8,2,9,10,3,25,27,26,28,4,29,30,5,6,31,36,32,37,33,34,38,35,39,41,42,40,43/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;;;s25s27;s26s28;d3;d4;d5;d6;;s25;s29;;s5s26;s6s30;s27;s28;d35s38s41s42;s1;s2;s3;s7;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;s28;s29;s30;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;9.7224,-14.6961,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6961,0;5.3923,-12.1961,0;1.9282,-10.1961,0;4.5263,-11.6961,0;2.7942,-10.6961,0;3.6603,-11.1961,0;-5.5981,-.2321,0;-4.134,-5.6962,0;-6.5981,-1.9641,0;-5.866,-4.6962,0;-6.0981,-1.0981,0;-5,-5.1962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.4641,-3.1962,0;-5.0981,.634,0;-6.9641,-.5981,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-7.0981,-2.8301,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1555,-14.9461,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-5.1651,-.4821,0;-6.0311,.0179,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-7.0311,-1.7141,0;-6.1651,-2.2141,0;-5.616,-4.2631,0;-6.116,-5.1292,0;-5.6651,-1.3481,0;-5.25,-5.6292,0;-4.5981,.634,0;-6.9641,-.0981,0;-8.5981,-4.5622,0;

Duplicates ChEBI184648_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184648_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184648_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184648_s0.sdf

Formula	C₃₀H₅₃O₁₂P
MW	636.72
InChIKey	HBOKFSNIKIKNHB-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.41
logP	4.904
PSA	192.77
MR	163.139
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-637.45816
PM7_Total_Energy_ev	-8123.71349
PM7_Electronic_Energy_ev	-89066.39735
PM7_Dipole_Debye	5.48693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	583.11
PM7_COSMO_Volue_cubic_ang	826.16
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.7565
PM7_Electronigativity_ev	5.7565
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	4.030810394112638
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-propyl] hexadecanoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C30H53O12P/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/h16,18,21,27-28,32,34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H53O12P/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/h16,18,21,27-28,32,34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t27-,28+/m0/s1
AuxInfo	1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,1,8,2,9,10,3,25,27,26,28,4,29,30,5,6,31,36,32,37,33,34,35,38,39,41,42,40,43/E:(37,38)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,1,8,2,9,10,3,25,27,26,28,4,29,30,5,6,31,36,32,37,33,34,38,35,39,41,42,40,43/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;;;s25s27;s26s28;d3;d4;d5;d6;;s25;s29;;s5s26;s6s30;s27;s28;d35s38s41s42;s1;s2;s3;s7;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;s28;s29;s30;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;9.7224,-14.6961,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6961,0;5.3923,-12.1961,0;1.9282,-10.1961,0;4.5263,-11.6961,0;2.7942,-10.6961,0;3.6603,-11.1961,0;-5.5981,-.2321,0;-4.134,-5.6962,0;-6.5981,-1.9641,0;-5.866,-4.6962,0;-6.0981,-1.0981,0;-5,-5.1962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.4641,-3.1962,0;-5.0981,.634,0;-6.9641,-.5981,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-7.0981,-2.8301,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1555,-14.9461,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-5.1651,-.4821,0;-6.0311,.0179,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-7.0311,-1.7141,0;-6.1651,-2.2141,0;-5.616,-4.2631,0;-6.116,-5.1292,0;-5.6651,-1.3481,0;-5.25,-5.6292,0;-4.5981,.634,0;-6.9641,-.0981,0;-8.5981,-4.5622,0;
Duplicates	ChEBI184648_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184648_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184648_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184648_s0.sdf