CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189140 (103390)

Formula C₁₂H₂₇O₄P

MW 266.32

InChIKey HRKAMJBPFPHCSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 3.77

logP 4.1123

PSA 54.57

MR 71.7165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.23179

PM7_Total_Energy_ev -3198.67386

PM7_Electronic_Energy_ev -22244.78455

PM7_Dipole_Debye 3.25029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 307.11

PM7_COSMO_Volue_cubic_ang 355.67

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 2.570226542688081

OPENEYE_Name triisobutyl phosphate

SMILES CC(C)COP(=O)(OCC(C)C)OCC(C)C

Canonical_SMILES CC(COP(=O)(OCC(C)C)OCC(C)C)C

InChI 1/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3

InChI_3D 1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(14,15,16)/rA:44nCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s7;s3s4s8;s5s6s9;;s7;s8;s9;d13s14s15s16;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;s11;s12;/rC:;-1,1,0;6,2,0;7,1,0;2,4,0;3,5,0;1,1,0;5,1,0;3,3,0;0,1,0;6,1,0;3,4,0;3,0,0;2,1,0;4,1,0;3,2,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;5.5,2,0;6.5,2,0;6,2.5,0;7,.5,0;7,1.5,0;7.5,1,0;2,3.5,0;2,4.5,0;1.5,4,0;2.5,5,0;3.5,5,0;3,5.5,0;1,1.5,0;1,.5,0;5,.5,0;5,1.5,0;3.5,3,0;2.5,3,0;0,1.5,0;6,.5,0;3.5,4,0;

Duplicates ChEBI189140

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189140.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189140.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189140.sdf

Formula	C₁₂H₂₇O₄P
MW	266.32
InChIKey	HRKAMJBPFPHCSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	3.77
logP	4.1123
PSA	54.57
MR	71.7165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.23179
PM7_Total_Energy_ev	-3198.67386
PM7_Electronic_Energy_ev	-22244.78455
PM7_Dipole_Debye	3.25029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	307.11
PM7_COSMO_Volue_cubic_ang	355.67
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	2.570226542688081
OPENEYE_Name	triisobutyl phosphate
SMILES	CC(C)COP(=O)(OCC(C)C)OCC(C)C
Canonical_SMILES	CC(COP(=O)(OCC(C)C)OCC(C)C)C
InChI	1/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
InChI_3D	1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(14,15,16)/rA:44nCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s7;s3s4s8;s5s6s9;;s7;s8;s9;d13s14s15s16;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;s11;s12;/rC:;-1,1,0;6,2,0;7,1,0;2,4,0;3,5,0;1,1,0;5,1,0;3,3,0;0,1,0;6,1,0;3,4,0;3,0,0;2,1,0;4,1,0;3,2,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;5.5,2,0;6.5,2,0;6,2.5,0;7,.5,0;7,1.5,0;7.5,1,0;2,3.5,0;2,4.5,0;1.5,4,0;2.5,5,0;3.5,5,0;3,5.5,0;1,1.5,0;1,.5,0;5,.5,0;5,1.5,0;3.5,3,0;2.5,3,0;0,1.5,0;6,.5,0;3.5,4,0;
Duplicates	ChEBI189140
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189140.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189140.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189140.sdf