CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187507 (101928)

Formula C₃₁H₆₁O₈P

MW 592.79

InChIKey NBPKRIQYNFLUFX-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.67

logP 8.9529

PSA 129.17

MR 165.773

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -552.13989

PM7_Total_Energy_ev -7175.97566

PM7_Electronic_Energy_ev -80395.05544

PM7_Dipole_Debye 3.47285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 604.66

PM7_COSMO_Volue_cubic_ang 823.07

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 9.87

PM7_Global_Hardness_ev 4.935

PM7_Global_Softness_ev 0.20263424518743667

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -1.23375

PM7_Electrophilicity_ev 2.919495845997974

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCC

InChI 1/C31H61O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/f/h34-35H

InChI_3D 1S/C31H61O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,26,28,27,25,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,32,33,34,35,36,37,39,38,40/E:(34,35,36)/F:4,3,8,7,12,11,16,15,20,19,24,23,26,28,27,25,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,32,33,35,36,34,37,39,38,40/E:(34,35)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26s27;;;s29s30;d1;d2;;;;s1s29;s2s31;s30;d34s35s36s39;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;s35;s36;/rC:;-1.2321,2.5981,0;-5.5,-9.5263,0;-14.2224,10.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-5,-8.6603,0;-13.3564,9.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-4.5,-7.7942,0;-12.4904,9.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-4,-6.9282,0;-11.6244,8.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-3.5,-6.0622,0;-10.7583,8.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-3,-5.1962,0;-9.8923,7.5981,0;-6.4282,5.5981,0;-9.0263,7.0981,0;-7.2942,6.0981,0;-8.1603,6.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-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;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI187507

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187507.sdf

Formula	C₃₁H₆₁O₈P
MW	592.79
InChIKey	NBPKRIQYNFLUFX-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.67
logP	8.9529
PSA	129.17
MR	165.773
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-552.13989
PM7_Total_Energy_ev	-7175.97566
PM7_Electronic_Energy_ev	-80395.05544
PM7_Dipole_Debye	3.47285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	604.66
PM7_COSMO_Volue_cubic_ang	823.07
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	9.87
PM7_Global_Hardness_ev	4.935
PM7_Global_Softness_ev	0.20263424518743667
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-1.23375
PM7_Electrophilicity_ev	2.919495845997974
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCC
InChI	1/C31H61O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/f/h34-35H
InChI_3D	1S/C31H61O8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,26,28,27,25,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,32,33,34,35,36,37,39,38,40/E:(34,35,36)/F:4,3,8,7,12,11,16,15,20,19,24,23,26,28,27,25,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,32,33,35,36,34,37,39,38,40/E:(34,35)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26s27;;;s29s30;d1;d2;;;;s1s29;s2s31;s30;d34s35s36s39;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;s35;s36;/rC:;-1.2321,2.5981,0;-5.5,-9.5263,0;-14.2224,10.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-5,-8.6603,0;-13.3564,9.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-4.5,-7.7942,0;-12.4904,9.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-4,-6.9282,0;-11.6244,8.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-3.5,-6.0622,0;-10.7583,8.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-3,-5.1962,0;-9.8923,7.5981,0;-6.4282,5.5981,0;-9.0263,7.0981,0;-7.2942,6.0981,0;-8.1603,6.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-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;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI187507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187507.sdf