CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185450_s0 (100080)

Formula C₃₁H₅₉O₁₂P

MW 654.77

InChIKey GSUXAZSASWSNSU-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.43

logP 6.2248

PSA 195.93

MR 169.792

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -698.23641

PM7_Total_Energy_ev -8329.41276

PM7_Electronic_Energy_ev -93945.07939

PM7_Dipole_Debye 7.49602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.889

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 604.95

PM7_COSMO_Volue_cubic_ang 865.48

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.889

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 2.6734658359293872

OPENEYE_Name 9-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-9-oxo-nonanoic acid

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

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

InChI 1/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(36)40-25-28(26-42-44(38,39)41-24-27(33)23-32)43-31(37)22-19-16-13-14-17-20-29(34)35/h27-28,32-33H,2-26H2,1H3,(H,34,35)(H,38,39)/f/h34,38H

InChI_3D 1S/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(36)40-25-28(26-42-44(38,39)41-24-27(33)23-32)43-31(37)22-19-16-13-14-17-20-29(34)35/h27-28,32-33H,2-26H2,1H3,(H,34,35)(H,38,39)/t27-,28+/m0/s1

AuxInfo 1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,26,28,27,29,30,31,1,2,3,37,38,32,36,33,34,35,39,40,42,43,41,44/E:(34,35)(38,39)/F:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,26,28,27,29,30,31,1,2,3,37,38,36,32,33,34,39,35,40,42,43,41,44/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21;s22;s23s24;;;;;s26s28;s27s29;d1;d2;d3;;s1;s26;s30;;s2s27;s3s31;s28;s29;d35s39s42s43;s4;s4;s4;s5;s5;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;s28;s29;s29;s30;s31;s36;s37;s38;s39;/rC:;-3.7679,-9.7942,0;-4,-6.9282,0;9.2224,-17.2942,0;-.5,-.866,0;-2.9019,-10.2942,0;-3.5,-6.0622,0;8.3564,-16.7942,0;-1,-1.7321,0;-2.0359,-10.7942,0;-3,-5.1962,0;7.4904,-16.2942,0;-1.5,-2.5981,0;-1.1699,-11.2942,0;-2.5,-4.3301,0;6.6244,-15.7942,0;-2,-3.4641,0;-.3038,-11.7942,0;5.7583,-15.2942,0;.5622,-12.2942,0;4.8923,-14.7942,0;1.4282,-12.7942,0;4.0263,-14.2942,0;2.2942,-13.2942,0;3.1603,-13.7942,0;-6.0981,-2.8301,0;-4.634,-8.2942,0;-7.0981,-4.5622,0;-6.366,-7.2942,0;-6.5981,-3.6962,0;-5.5,-7.7942,0;1,0,0;-4.634,-10.2942,0;-3.5,-7.7942,0;-8.9641,-5.7942,0;-.5,.866,0;-5.5981,-1.9641,0;-7.4641,-3.1962,0;-8.5981,-7.1603,0;-3.7679,-8.7942,0;-5,-6.9282,0;-7.5981,-5.4282,0;-7.232,-6.7942,0;-8.0981,-6.2942,0;9.4724,-16.8612,0;8.9724,-17.7272,0;9.6554,-17.5442,0;-.933,-.616,0;-.067,-1.116,0;-3.1519,-10.7272,0;-2.6519,-9.8612,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.1064,-17.2272,0;8.6064,-16.3612,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2859,-11.2272,0;-1.7859,-10.3612,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.2404,-16.7272,0;7.7404,-15.8612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4199,-11.7272,0;-.9199,-10.8612,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3744,-16.2272,0;6.8744,-15.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5538,-12.2272,0;-.0538,-11.3612,0;5.5083,-15.7272,0;6.0083,-14.8612,0;.8122,-11.8612,0;.3122,-12.7272,0;4.6423,-15.2272,0;5.1423,-14.3612,0;1.6782,-12.3612,0;1.1782,-13.2272,0;3.7763,-14.7272,0;4.2763,-13.8612,0;2.5442,-12.8612,0;2.0442,-13.7272,0;2.9103,-14.2272,0;3.4103,-13.3612,0;-5.6651,-3.0801,0;-6.5311,-2.5801,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-7.5311,-4.3122,0;-6.6651,-4.8122,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-6.1651,-3.9462,0;-5.75,-8.2272,0;-.25,1.299,0;-5.0981,-1.9641,0;-7.4641,-2.6962,0;-9.0981,-7.1603,0;

Duplicates ChEBI185450_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185450_s0.sdf

Formula	C₃₁H₅₉O₁₂P
MW	654.77
InChIKey	GSUXAZSASWSNSU-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.43
logP	6.2248
PSA	195.93
MR	169.792
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-698.23641
PM7_Total_Energy_ev	-8329.41276
PM7_Electronic_Energy_ev	-93945.07939
PM7_Dipole_Debye	7.49602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.889
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	604.95
PM7_COSMO_Volue_cubic_ang	865.48
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.889
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	2.6734658359293872
OPENEYE_Name	9-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-9-oxo-nonanoic acid
SMILES	C(=O)(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(36)40-25-28(26-42-44(38,39)41-24-27(33)23-32)43-31(37)22-19-16-13-14-17-20-29(34)35/h27-28,32-33H,2-26H2,1H3,(H,34,35)(H,38,39)/f/h34,38H
InChI_3D	1S/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(36)40-25-28(26-42-44(38,39)41-24-27(33)23-32)43-31(37)22-19-16-13-14-17-20-29(34)35/h27-28,32-33H,2-26H2,1H3,(H,34,35)(H,38,39)/t27-,28+/m0/s1
AuxInfo	1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,26,28,27,29,30,31,1,2,3,37,38,32,36,33,34,35,39,40,42,43,41,44/E:(34,35)(38,39)/F:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,26,28,27,29,30,31,1,2,3,37,38,36,32,33,34,39,35,40,42,43,41,44/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21;s22;s23s24;;;;;s26s28;s27s29;d1;d2;d3;;s1;s26;s30;;s2s27;s3s31;s28;s29;d35s39s42s43;s4;s4;s4;s5;s5;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;s28;s29;s29;s30;s31;s36;s37;s38;s39;/rC:;-3.7679,-9.7942,0;-4,-6.9282,0;9.2224,-17.2942,0;-.5,-.866,0;-2.9019,-10.2942,0;-3.5,-6.0622,0;8.3564,-16.7942,0;-1,-1.7321,0;-2.0359,-10.7942,0;-3,-5.1962,0;7.4904,-16.2942,0;-1.5,-2.5981,0;-1.1699,-11.2942,0;-2.5,-4.3301,0;6.6244,-15.7942,0;-2,-3.4641,0;-.3038,-11.7942,0;5.7583,-15.2942,0;.5622,-12.2942,0;4.8923,-14.7942,0;1.4282,-12.7942,0;4.0263,-14.2942,0;2.2942,-13.2942,0;3.1603,-13.7942,0;-6.0981,-2.8301,0;-4.634,-8.2942,0;-7.0981,-4.5622,0;-6.366,-7.2942,0;-6.5981,-3.6962,0;-5.5,-7.7942,0;1,0,0;-4.634,-10.2942,0;-3.5,-7.7942,0;-8.9641,-5.7942,0;-.5,.866,0;-5.5981,-1.9641,0;-7.4641,-3.1962,0;-8.5981,-7.1603,0;-3.7679,-8.7942,0;-5,-6.9282,0;-7.5981,-5.4282,0;-7.232,-6.7942,0;-8.0981,-6.2942,0;9.4724,-16.8612,0;8.9724,-17.7272,0;9.6554,-17.5442,0;-.933,-.616,0;-.067,-1.116,0;-3.1519,-10.7272,0;-2.6519,-9.8612,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.1064,-17.2272,0;8.6064,-16.3612,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2859,-11.2272,0;-1.7859,-10.3612,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.2404,-16.7272,0;7.7404,-15.8612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4199,-11.7272,0;-.9199,-10.8612,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3744,-16.2272,0;6.8744,-15.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5538,-12.2272,0;-.0538,-11.3612,0;5.5083,-15.7272,0;6.0083,-14.8612,0;.8122,-11.8612,0;.3122,-12.7272,0;4.6423,-15.2272,0;5.1423,-14.3612,0;1.6782,-12.3612,0;1.1782,-13.2272,0;3.7763,-14.7272,0;4.2763,-13.8612,0;2.5442,-12.8612,0;2.0442,-13.7272,0;2.9103,-14.2272,0;3.4103,-13.3612,0;-5.6651,-3.0801,0;-6.5311,-2.5801,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-7.5311,-4.3122,0;-6.6651,-4.8122,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-6.1651,-3.9462,0;-5.75,-8.2272,0;-.25,1.299,0;-5.0981,-1.9641,0;-7.4641,-2.6962,0;-9.0981,-7.1603,0;
Duplicates	ChEBI185450_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185450_s0.sdf