CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178665_s0 (94777)

Formula C₄₀H₇₉O₁₀P

MW 751.03

InChIKey UHTROENDJRCOSQ-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 45

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 12.84

logP 10.671

PSA 158.63

MR 211.283

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -665.78486

PM7_Total_Energy_ev -9115.38367

PM7_Electronic_Energy_ev -113377.18108

PM7_Dipole_Debye 5.04072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 762.96

PM7_COSMO_Volue_cubic_ang 1073.88

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 2.78384638805038

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tridecanoyloxy-propyl] henicosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,27,26,29,31,33,34,32,30,28,25,22,21,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:4,3,8,7,12,11,16,15,20,19,24,23,27,26,29,31,33,34,32,30,28,25,22,21,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,46,43,47,49,50,48,51/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d1;d2;;s35;s39;;s1s36;s2s40;s37;s38;d43s46s49s50;s3;s3;s3;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s44;s45;s46;/rC:;-1.2321,2.5981,0;-11.6244,8.5981,0;14.5884,-10.7321,0;-.5,-.866,0;-2.0981,3.0981,0;-10.7583,8.0981,0;13.7224,-10.2321,0;-1,-1.7321,0;-2.9641,3.5981,0;-9.8923,7.5981,0;12.8564,-9.7321,0;-.134,-2.2321,0;-3.8301,4.0981,0;-9.0263,7.0981,0;11.9904,-9.2321,0;.7321,-2.7321,0;-4.6962,4.5981,0;-8.1603,6.5981,0;11.1243,-8.7321,0;1.5981,-3.2321,0;-5.5622,5.0981,0;-7.2942,6.0981,0;10.2583,-8.2321,0;2.4641,-3.7321,0;-6.4282,5.5981,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;

Duplicates ChEBI178665_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178665_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178665_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178665_s0.sdf

Formula	C₄₀H₇₉O₁₀P
MW	751.03
InChIKey	UHTROENDJRCOSQ-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	45
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	12.84
logP	10.671
PSA	158.63
MR	211.283
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-665.78486
PM7_Total_Energy_ev	-9115.38367
PM7_Electronic_Energy_ev	-113377.18108
PM7_Dipole_Debye	5.04072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	762.96
PM7_COSMO_Volue_cubic_ang	1073.88
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	2.78384638805038
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tridecanoyloxy-propyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,27,26,29,31,33,34,32,30,28,25,22,21,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:4,3,8,7,12,11,16,15,20,19,24,23,27,26,29,31,33,34,32,30,28,25,22,21,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,46,43,47,49,50,48,51/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d1;d2;;s35;s39;;s1s36;s2s40;s37;s38;d43s46s49s50;s3;s3;s3;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s44;s45;s46;/rC:;-1.2321,2.5981,0;-11.6244,8.5981,0;14.5884,-10.7321,0;-.5,-.866,0;-2.0981,3.0981,0;-10.7583,8.0981,0;13.7224,-10.2321,0;-1,-1.7321,0;-2.9641,3.5981,0;-9.8923,7.5981,0;12.8564,-9.7321,0;-.134,-2.2321,0;-3.8301,4.0981,0;-9.0263,7.0981,0;11.9904,-9.2321,0;.7321,-2.7321,0;-4.6962,4.5981,0;-8.1603,6.5981,0;11.1243,-8.7321,0;1.5981,-3.2321,0;-5.5622,5.0981,0;-7.2942,6.0981,0;10.2583,-8.2321,0;2.4641,-3.7321,0;-6.4282,5.5981,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
Duplicates	ChEBI178665_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178665_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178665_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178665_s0.sdf