CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184293_s0 (99035)

Formula C₃₃H₆₅O₁₀P

MW 652.84

InChIKey UFZLKZJZZWXCKM-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 36

Unbranched_Chain 10

Chiral_Centers 3

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 8.9

logP 7.6521

PSA 158.63

MR 177.634

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -624.85603

PM7_Total_Energy_ev -8065.55144

PM7_Electronic_Energy_ev -91477.71805

PM7_Dipole_Debye 5.66285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 648.84

PM7_COSMO_Volue_cubic_ang 909.5

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 9.608

PM7_Global_Hardness_ev 4.804

PM7_Global_Softness_ev 0.20815986677768525

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.201

PM7_Electrophilicity_ev 2.886215237302248

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] 12-methyltridecanoate

SMILES C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC(C)C

Canonical_SMILES OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCC[C@@H](CC)C)O)O

InChI 1/C33H65O10P/c1-5-29(4)21-17-13-10-11-14-18-22-32(36)40-26-31(27-42-44(38,39)41-25-30(35)24-34)43-33(37)23-19-15-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/f/h38H

InChI_3D 1S/C33H65O10P/c1-5-29(4)21-17-13-10-11-14-18-22-32(36)40-26-31(27-42-44(38,39)41-25-30(35)24-34)43-33(37)23-19-15-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/t29-,30+,31-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,18,17,19,15,16,14,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,36,39,40,42,43,41,44/E:(2,3)(38,39)/F:3,4,5,6,9,18,17,19,15,16,14,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,39,36,40,42,43,41,44/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s16;s19;s21;s20;s22;s23;;;;;s4s5s24;s6s9s25;s26s28;s27s29;d1;d2;;s26;s32;;s1s27;s2s33;s28;s29;d36s39s42s43;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s32;s33;s37;s38;s39;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-10.2583,8.9641,0;-11.6244,8.5981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-3.366,-3.8301,0;-8.1603,6.5981,0;-9.0263,7.0981,0;-3.866,-4.6962,0;-9.8923,7.5981,0;-4.366,-5.5622,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-10.7583,8.0981,0;-4.866,-6.4282,0;-.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;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-12.0574,8.8481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-1.7141,6.7631,0;-1.2141,7.6292,0;-.433,1.9821,0;.433,1.4821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-11.0083,7.6651,0;-4.433,-6.6782,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;

Duplicates ChEBI184293_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184293_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184293_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184293_s0.sdf

Formula	C₃₃H₆₅O₁₀P
MW	652.84
InChIKey	UFZLKZJZZWXCKM-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	36
Unbranched_Chain	10
Chiral_Centers	3
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	8.9
logP	7.6521
PSA	158.63
MR	177.634
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-624.85603
PM7_Total_Energy_ev	-8065.55144
PM7_Electronic_Energy_ev	-91477.71805
PM7_Dipole_Debye	5.66285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	648.84
PM7_COSMO_Volue_cubic_ang	909.5
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	9.608
PM7_Global_Hardness_ev	4.804
PM7_Global_Softness_ev	0.20815986677768525
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.201
PM7_Electrophilicity_ev	2.886215237302248
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] 12-methyltridecanoate
SMILES	C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC(C)C
Canonical_SMILES	OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCC[C@@H](CC)C)O)O
InChI	1/C33H65O10P/c1-5-29(4)21-17-13-10-11-14-18-22-32(36)40-26-31(27-42-44(38,39)41-25-30(35)24-34)43-33(37)23-19-15-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/f/h38H
InChI_3D	1S/C33H65O10P/c1-5-29(4)21-17-13-10-11-14-18-22-32(36)40-26-31(27-42-44(38,39)41-25-30(35)24-34)43-33(37)23-19-15-9-7-6-8-12-16-20-28(2)3/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/t29-,30+,31-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,18,17,19,15,16,14,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,36,39,40,42,43,41,44/E:(2,3)(38,39)/F:3,4,5,6,9,18,17,19,15,16,14,21,20,12,13,22,23,10,11,24,25,7,8,26,28,27,29,30,31,32,33,1,2,37,38,34,35,39,36,40,42,43,41,44/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s16;s19;s21;s20;s22;s23;;;;;s4s5s24;s6s9s25;s26s28;s27s29;d1;d2;;s26;s32;;s1s27;s2s33;s28;s29;d36s39s42s43;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s32;s33;s37;s38;s39;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-10.2583,8.9641,0;-11.6244,8.5981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-3.366,-3.8301,0;-8.1603,6.5981,0;-9.0263,7.0981,0;-3.866,-4.6962,0;-9.8923,7.5981,0;-4.366,-5.5622,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-10.7583,8.0981,0;-4.866,-6.4282,0;-.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;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-12.0574,8.8481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-1.7141,6.7631,0;-1.2141,7.6292,0;-.433,1.9821,0;.433,1.4821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-11.0083,7.6651,0;-4.433,-6.6782,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
Duplicates	ChEBI184293_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184293_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184293_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184293_s0.sdf