CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181994_s0 (97308)

Formula C₂₄H₅₁O₄P

MW 434.64

InChIKey GTVWRXDRKAHEAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.7

logP 8.7935

PSA 54.57

MR 129.4

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.88641

PM7_Total_Energy_ev -4997.86139

PM7_Electronic_Energy_ev -48514.49575

PM7_Dipole_Debye 3.17892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 508.14

PM7_COSMO_Volue_cubic_ang 621.54

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.5734896318239526

OPENEYE_Name tris[(2~{R})-2-ethylhexyl] phosphate

SMILES CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC

InChI 1/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

InChI_3D 1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(26,27,28)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;;;;s10s16s19;s11s17s20;s12s18s21;;s19;s20;s21;d25s26s27s28;s1;s1;s1;s2;s2;s2;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;s23;s24;/rC:;13,1,0;6,-6,0;3,3,0;9,3,0;4,-2,0;0,1,0;12,1,0;6,-5,0;3,2,0;9,2,0;5,-2,0;1,1,0;11,1,0;6,-4,0;2,1,0;10,1,0;6,-3,0;4,1,0;8,1,0;6,-1,0;3,1,0;9,1,0;6,-2,0;6,2,0;5,1,0;7,1,0;6,0,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;13,.5,0;13,1.5,0;13.5,1,0;5.5,-6,0;6.5,-6,0;6,-6.5,0;3.5,3,0;2.5,3,0;3,3.5,0;8.5,3,0;9.5,3,0;9,3.5,0;4,-2.5,0;4,-1.5,0;3.5,-2,0;0,1.5,0;-.5,1,0;12,1.5,0;12,.5,0;6.5,-5,0;5.5,-5,0;2.5,2,0;3.5,2,0;8.5,2,0;9.5,2,0;5,-1.5,0;5,-2.5,0;1,.5,0;1,1.5,0;11,1.5,0;11,.5,0;6.5,-4,0;5.5,-4,0;2,.5,0;2,1.5,0;10,1.5,0;10,.5,0;6.5,-3,0;5.5,-3,0;4,.5,0;4,1.5,0;8,1.5,0;8,.5,0;6.5,-1,0;5.5,-1,0;3,.5,0;9,.5,0;6.5,-2,0;

Duplicates ChEBI181994_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181994_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181994_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181994_s0.sdf

Formula	C₂₄H₅₁O₄P
MW	434.64
InChIKey	GTVWRXDRKAHEAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.7
logP	8.7935
PSA	54.57
MR	129.4
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.88641
PM7_Total_Energy_ev	-4997.86139
PM7_Electronic_Energy_ev	-48514.49575
PM7_Dipole_Debye	3.17892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	508.14
PM7_COSMO_Volue_cubic_ang	621.54
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.5734896318239526
OPENEYE_Name	tris[(2~{R})-2-ethylhexyl] phosphate
SMILES	CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC
InChI	1/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
InChI_3D	1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(26,27,28)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;;;;s10s16s19;s11s17s20;s12s18s21;;s19;s20;s21;d25s26s27s28;s1;s1;s1;s2;s2;s2;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;s23;s24;/rC:;13,1,0;6,-6,0;3,3,0;9,3,0;4,-2,0;0,1,0;12,1,0;6,-5,0;3,2,0;9,2,0;5,-2,0;1,1,0;11,1,0;6,-4,0;2,1,0;10,1,0;6,-3,0;4,1,0;8,1,0;6,-1,0;3,1,0;9,1,0;6,-2,0;6,2,0;5,1,0;7,1,0;6,0,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;13,.5,0;13,1.5,0;13.5,1,0;5.5,-6,0;6.5,-6,0;6,-6.5,0;3.5,3,0;2.5,3,0;3,3.5,0;8.5,3,0;9.5,3,0;9,3.5,0;4,-2.5,0;4,-1.5,0;3.5,-2,0;0,1.5,0;-.5,1,0;12,1.5,0;12,.5,0;6.5,-5,0;5.5,-5,0;2.5,2,0;3.5,2,0;8.5,2,0;9.5,2,0;5,-1.5,0;5,-2.5,0;1,.5,0;1,1.5,0;11,1.5,0;11,.5,0;6.5,-4,0;5.5,-4,0;2,.5,0;2,1.5,0;10,1.5,0;10,.5,0;6.5,-3,0;5.5,-3,0;4,.5,0;4,1.5,0;8,1.5,0;8,.5,0;6.5,-1,0;5.5,-1,0;3,.5,0;9,.5,0;6.5,-2,0;
Duplicates	ChEBI181994_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181994_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181994_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181994_s0.sdf