CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186225_s0 (100772)

Formula C₃₀H₆₀O₁₃P₂

MW 690.74

InChIKey OUSBWZTXQPOWTO-KERAYIIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 36

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7.08

logP 6.5988

PSA 214.97

MR 174.123

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -807.10141

PM7_Total_Energy_ev -8693.77352

PM7_Electronic_Energy_ev -99919.60589

PM7_Dipole_Debye 5.77823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 625.95

PM7_COSMO_Volue_cubic_ang 877.68

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.3975

PM7_Electronigativity_ev 5.3975

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 3.047066860161071

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 10-methylundecanoate

SMILES C(=O)(CCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCC(C)C

Canonical_SMILES O[C@@H](COP(=O)(O)O)CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C)O

InChI 1/C30H60O13P2/c1-25(2)17-13-9-5-7-11-15-19-29(32)39-23-28(43-30(33)20-16-12-8-6-10-14-18-26(3)4)24-42-45(37,38)41-22-27(31)21-40-44(34,35)36/h25-28,31H,5-24H2,1-4H3,(H,37,38)(H2,34,35,36)/f/h34-35,37H

InChI_3D 1S/C30H60O13P2/c1-25(2)17-13-9-5-7-11-15-19-29(32)39-23-28(43-30(33)20-16-12-8-6-10-14-18-26(3)4)24-42-45(37,38)41-22-27(31)21-40-44(34,35)36/h25-28,31H,5-24H2,1-4H3,(H,37,38)(H2,34,35,36)/t27-,28+/m0/s1

AuxInfo 1/1/N:3,4,5,6,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,25,26,23,24,27,28,30,29,1,2,35,31,32,33,36,37,34,38,39,41,43,42,40,44,45/E:(1,2)(3,4)(34,35,36)(37,38)/F:3,4,5,6,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,25,26,23,24,27,28,30,29,1,2,35,31,32,36,37,33,38,34,39,41,43,42,40,44,45/E:(1,2)(3,4)(34,35)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;;;;s3s4s21;s5s6s22;s23s24;s25s26;d1;d2;;;s30;;;;s1s23;s2s29;s25;s24;s26;d33s36s37s41;d34s38s42s43;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;s28;s29;s30;s35;s36;s37;s38;/rC:;-1.2321,2.5981,0;-5.366,-7.2942,0;-5,-8.6603,0;-9.5263,6.232,0;-9.8923,7.5981,0;-.5,-.866,0;-2.0981,3.0981,0;-1,-1.7321,0;-2.9641,3.5981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-2,-3.4641,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-4.5,-7.7942,0;-9.0263,7.0981,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-5.116,-6.8612,0;-5.616,-7.7272,0;-5.799,-7.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.3253,7.8481,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-4.067,-8.0442,0;-8.7763,7.5311,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;

Duplicates ChEBI186225_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186225_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186225_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186225_s0.sdf

Formula	C₃₀H₆₀O₁₃P₂
MW	690.74
InChIKey	OUSBWZTXQPOWTO-KERAYIIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	36
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7.08
logP	6.5988
PSA	214.97
MR	174.123
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-807.10141
PM7_Total_Energy_ev	-8693.77352
PM7_Electronic_Energy_ev	-99919.60589
PM7_Dipole_Debye	5.77823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	625.95
PM7_COSMO_Volue_cubic_ang	877.68
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.3975
PM7_Electronigativity_ev	5.3975
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	3.047066860161071
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 10-methylundecanoate
SMILES	C(=O)(CCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCC(C)C
Canonical_SMILES	O[C@@H](COP(=O)(O)O)CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C)O
InChI	1/C30H60O13P2/c1-25(2)17-13-9-5-7-11-15-19-29(32)39-23-28(43-30(33)20-16-12-8-6-10-14-18-26(3)4)24-42-45(37,38)41-22-27(31)21-40-44(34,35)36/h25-28,31H,5-24H2,1-4H3,(H,37,38)(H2,34,35,36)/f/h34-35,37H
InChI_3D	1S/C30H60O13P2/c1-25(2)17-13-9-5-7-11-15-19-29(32)39-23-28(43-30(33)20-16-12-8-6-10-14-18-26(3)4)24-42-45(37,38)41-22-27(31)21-40-44(34,35)36/h25-28,31H,5-24H2,1-4H3,(H,37,38)(H2,34,35,36)/t27-,28+/m0/s1
AuxInfo	1/1/N:3,4,5,6,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,25,26,23,24,27,28,30,29,1,2,35,31,32,33,36,37,34,38,39,41,43,42,40,44,45/E:(1,2)(3,4)(34,35,36)(37,38)/F:3,4,5,6,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,25,26,23,24,27,28,30,29,1,2,35,31,32,36,37,33,38,34,39,41,43,42,40,44,45/E:(1,2)(3,4)(34,35)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;;;;s3s4s21;s5s6s22;s23s24;s25s26;d1;d2;;;s30;;;;s1s23;s2s29;s25;s24;s26;d33s36s37s41;d34s38s42s43;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;s28;s29;s30;s35;s36;s37;s38;/rC:;-1.2321,2.5981,0;-5.366,-7.2942,0;-5,-8.6603,0;-9.5263,6.232,0;-9.8923,7.5981,0;-.5,-.866,0;-2.0981,3.0981,0;-1,-1.7321,0;-2.9641,3.5981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-2,-3.4641,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-4.5,-7.7942,0;-9.0263,7.0981,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-5.116,-6.8612,0;-5.616,-7.7272,0;-5.799,-7.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.3253,7.8481,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-4.067,-8.0442,0;-8.7763,7.5311,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;
Duplicates	ChEBI186225_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186225_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186225_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186225_s0.sdf