CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184284_s0 (99025)

Formula C₂₉H₅₁O₁₂P

MW 622.69

InChIKey JOPYDPZCXIRCRB-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 34

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 2

XLogP3 0

XLogP 4.92

logP 4.5139

PSA 192.77

MR 158.332

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -636.02972

PM7_Total_Energy_ev -7973.8969

PM7_Electronic_Energy_ev -87391.06797

PM7_Dipole_Debye 4.7613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 555.46

PM7_COSMO_Volue_cubic_ang 798.76

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -5.5205

PM7_Electronigativity_ev 5.5205

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 3.437004652080749

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-propyl] hexadecanoate

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

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

InChI 1/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,26-27,31,33H,2-14,17-19,21-24H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,26-27,31,33H,2-14,17-19,21-24H2,1H3,(H,36,37)/b16-15+/t26-,27+/m0/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,26,25,27,4,28,29,5,6,30,35,31,36,32,33,34,37,38,40,41,39,42/E:(36,37)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,26,25,27,4,28,29,5,6,30,35,31,36,32,33,37,34,38,40,41,39,42/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;;s24s26;s25s27;d3;d4;d5;d6;;s24;s28;;s5s25;s6s29;s26;s27;d34s37s40s41;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;s29;s35;s36;s37;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;10.2224,-13.8301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;9.3564,-13.3301,0;-1.0359,-7.3301,0;8.4904,-12.8301,0;-.1699,-7.8301,0;7.6244,-12.3301,0;.6962,-8.3301,0;6.7583,-11.8301,0;1.5622,-8.8301,0;5.8923,-11.3301,0;2.4282,-9.3301,0;5.0263,-10.8301,0;3.2942,-9.8301,0;4.1603,-10.3301,0;-5.0981,.634,0;-3.634,-4.8301,0;-6.0981,-1.0981,0;-5.366,-3.8301,0;-5.5981,-.2321,0;-4.5,-4.3301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-7.9641,-2.3301,0;-4.5981,1.5,0;-6.4641,.2679,0;-7.5981,-3.6962,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.5981,-1.9641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.9724,-14.2631,0;10.4724,-13.3971,0;10.6555,-14.0801,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;9.6064,-12.8971,0;9.1064,-13.7631,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;8.7404,-12.3971,0;8.2404,-13.2631,0;-.4199,-8.2631,0;.0801,-7.3971,0;7.8744,-11.8971,0;7.3744,-12.7631,0;.4462,-8.7631,0;.9462,-7.8971,0;7.0083,-11.3971,0;6.5083,-12.2631,0;1.3122,-9.2631,0;1.8122,-8.3971,0;6.1423,-10.8971,0;5.6423,-11.7631,0;2.1782,-9.7631,0;2.6782,-8.8971,0;5.2763,-10.3971,0;4.7763,-11.2631,0;3.0442,-10.2631,0;3.5442,-9.3971,0;4.4103,-9.8971,0;3.9103,-10.7631,0;-4.6651,.384,0;-5.5311,.884,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-6.5311,-.8481,0;-5.6651,-1.3481,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-5.1651,-.4821,0;-4.75,-4.7631,0;-4.0981,1.5,0;-6.4641,.7679,0;-8.0981,-3.6962,0;

Duplicates ChEBI184284_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184284_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184284_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184284_s0.sdf

Formula	C₂₉H₅₁O₁₂P
MW	622.69
InChIKey	JOPYDPZCXIRCRB-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	34
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	2
XLogP3	0
XLogP	4.92
logP	4.5139
PSA	192.77
MR	158.332
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-636.02972
PM7_Total_Energy_ev	-7973.8969
PM7_Electronic_Energy_ev	-87391.06797
PM7_Dipole_Debye	4.7613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	555.46
PM7_COSMO_Volue_cubic_ang	798.76
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-5.5205
PM7_Electronigativity_ev	5.5205
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	3.437004652080749
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-propyl] hexadecanoate
SMILES	C(=CC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,26-27,31,33H,2-14,17-19,21-24H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,26-27,31,33H,2-14,17-19,21-24H2,1H3,(H,36,37)/b16-15+/t26-,27+/m0/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,26,25,27,4,28,29,5,6,30,35,31,36,32,33,34,37,38,40,41,39,42/E:(36,37)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,26,25,27,4,28,29,5,6,30,35,31,36,32,33,37,34,38,40,41,39,42/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;;s24s26;s25s27;d3;d4;d5;d6;;s24;s28;;s5s25;s6s29;s26;s27;d34s37s40s41;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;s29;s35;s36;s37;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;10.2224,-13.8301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;9.3564,-13.3301,0;-1.0359,-7.3301,0;8.4904,-12.8301,0;-.1699,-7.8301,0;7.6244,-12.3301,0;.6962,-8.3301,0;6.7583,-11.8301,0;1.5622,-8.8301,0;5.8923,-11.3301,0;2.4282,-9.3301,0;5.0263,-10.8301,0;3.2942,-9.8301,0;4.1603,-10.3301,0;-5.0981,.634,0;-3.634,-4.8301,0;-6.0981,-1.0981,0;-5.366,-3.8301,0;-5.5981,-.2321,0;-4.5,-4.3301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-7.9641,-2.3301,0;-4.5981,1.5,0;-6.4641,.2679,0;-7.5981,-3.6962,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.5981,-1.9641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.9724,-14.2631,0;10.4724,-13.3971,0;10.6555,-14.0801,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;9.6064,-12.8971,0;9.1064,-13.7631,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;8.7404,-12.3971,0;8.2404,-13.2631,0;-.4199,-8.2631,0;.0801,-7.3971,0;7.8744,-11.8971,0;7.3744,-12.7631,0;.4462,-8.7631,0;.9462,-7.8971,0;7.0083,-11.3971,0;6.5083,-12.2631,0;1.3122,-9.2631,0;1.8122,-8.3971,0;6.1423,-10.8971,0;5.6423,-11.7631,0;2.1782,-9.7631,0;2.6782,-8.8971,0;5.2763,-10.3971,0;4.7763,-11.2631,0;3.0442,-10.2631,0;3.5442,-9.3971,0;4.4103,-9.8971,0;3.9103,-10.7631,0;-4.6651,.384,0;-5.5311,.884,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-6.5311,-.8481,0;-5.6651,-1.3481,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-5.1651,-.4821,0;-4.75,-4.7631,0;-4.0981,1.5,0;-6.4641,.7679,0;-8.0981,-3.6962,0;
Duplicates	ChEBI184284_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184284_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184284_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184284_s0.sdf