CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186986_s0 (101448)

Formula C₃₁H₅₉O₁₁P

MW 638.77

InChIKey IBQCTUCZTNJJMG-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 37

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.09

logP 6.3391

PSA 175.7

MR 168.22

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -636.65306

PM7_Total_Energy_ev -8033.4204

PM7_Electronic_Energy_ev -89478.26906

PM7_Dipole_Debye 8.0947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 618.17

PM7_COSMO_Volue_cubic_ang 857.25

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.775893498694517

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(9-oxononanoyloxy)propyl] hexadecanoate

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

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

InChI 1/C31H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)39-26-29(27-41-43(37,38)40-25-28(34)24-33)42-31(36)22-19-16-13-14-17-20-23-32/h23,28-29,33-34H,2-22,24-27H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C31H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)39-26-29(27-41-43(37,38)40-25-28(34)24-33)42-31(36)22-19-16-13-14-17-20-23-32/h23,28-29,33-34H,2-22,24-27H2,1H3,(H,37,38)/t28-,29+/m0/s1

AuxInfo 1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,28,27,29,30,31,2,3,32,36,37,33,34,35,38,39,41,42,40,43/E:(37,38)/F:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,28,27,29,30,31,2,3,32,36,37,33,34,38,35,39,41,42,40,43/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s26;s30;;s2s27;s3s31;s28;s29;d35s38s41s42;s1;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;/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;-5.5981,-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;-.25,.433,0;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;-5.0981,-1.9641,0;-7.4641,-2.6962,0;-9.0981,-7.1603,0;

Duplicates ChEBI186986_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186986_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186986_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186986_s0.sdf

Formula	C₃₁H₅₉O₁₁P
MW	638.77
InChIKey	IBQCTUCZTNJJMG-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	37
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.09
logP	6.3391
PSA	175.7
MR	168.22
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-636.65306
PM7_Total_Energy_ev	-8033.4204
PM7_Electronic_Energy_ev	-89478.26906
PM7_Dipole_Debye	8.0947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	618.17
PM7_COSMO_Volue_cubic_ang	857.25
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.775893498694517
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(9-oxononanoyloxy)propyl] hexadecanoate
SMILES	C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C31H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)39-26-29(27-41-43(37,38)40-25-28(34)24-33)42-31(36)22-19-16-13-14-17-20-23-32/h23,28-29,33-34H,2-22,24-27H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C31H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)39-26-29(27-41-43(37,38)40-25-28(34)24-33)42-31(36)22-19-16-13-14-17-20-23-32/h23,28-29,33-34H,2-22,24-27H2,1H3,(H,37,38)/t28-,29+/m0/s1
AuxInfo	1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,28,27,29,30,31,2,3,32,36,37,33,34,35,38,39,41,42,40,43/E:(37,38)/F:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,28,27,29,30,31,2,3,32,36,37,33,34,38,35,39,41,42,40,43/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s26;s30;;s2s27;s3s31;s28;s29;d35s38s41s42;s1;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;/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;-5.5981,-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;-.25,.433,0;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;-5.0981,-1.9641,0;-7.4641,-2.6962,0;-9.0981,-7.1603,0;
Duplicates	ChEBI186986_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186986_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186986_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186986_s0.sdf