CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191169 (105031)

Formula C₉H₁₈Cl₃O₄P

MW 327.57

InChIKey WOURXYYHORRGQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 5

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 3.33

logP 4.031

PSA 54.57

MR 71.6835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.04753

PM7_Total_Energy_ev -3509.33808

PM7_Electronic_Energy_ev -22418.78668

PM7_Dipole_Debye 2.02673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 297.92

PM7_COSMO_Volue_cubic_ang 359.15

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 2.9014322872788543

OPENEYE_Name tris(3-chloropropyl) phosphate

SMILES C(COP(=O)(OCCCCl)OCCCCl)CCl

Canonical_SMILES ClCCCOP(=O)(OCCCCl)OCCCCl

InChI 1/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2

InChI_3D 1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2

AuxInfo 1/0/N:1,2,3,7,8,9,4,5,6,15,16,17,10,11,12,13,14/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/rA:35nCCCCCCCCCOOOOPClClClHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;;s4;s5;s6;d10s11s12s13;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;6,0,0;3,-3,0;1,0,0;5,0,0;3,-2,0;-1,0,0;7,0,0;3,-4,0;3,1,0;2,0,0;4,0,0;3,-1,0;3,0,0;-2,0,0;8,0,0;3,-5,0;0,-.5,0;0,.5,0;6,-.5,0;6,.5,0;2.5,-3,0;3.5,-3,0;1,.5,0;1,-.5,0;5,.5,0;5,-.5,0;3.5,-2,0;2.5,-2,0;-1,.5,0;-1,-.5,0;7,.5,0;7,-.5,0;3.5,-4,0;2.5,-4,0;

Duplicates ChEBI191169

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191169.sdf

Formula	C₉H₁₈Cl₃O₄P
MW	327.57
InChIKey	WOURXYYHORRGQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	5
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	3.33
logP	4.031
PSA	54.57
MR	71.6835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.04753
PM7_Total_Energy_ev	-3509.33808
PM7_Electronic_Energy_ev	-22418.78668
PM7_Dipole_Debye	2.02673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	297.92
PM7_COSMO_Volue_cubic_ang	359.15
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	2.9014322872788543
OPENEYE_Name	tris(3-chloropropyl) phosphate
SMILES	C(COP(=O)(OCCCCl)OCCCCl)CCl
Canonical_SMILES	ClCCCOP(=O)(OCCCCl)OCCCCl
InChI	1/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2
InChI_3D	1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2
AuxInfo	1/0/N:1,2,3,7,8,9,4,5,6,15,16,17,10,11,12,13,14/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/rA:35nCCCCCCCCCOOOOPClClClHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;;s4;s5;s6;d10s11s12s13;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;6,0,0;3,-3,0;1,0,0;5,0,0;3,-2,0;-1,0,0;7,0,0;3,-4,0;3,1,0;2,0,0;4,0,0;3,-1,0;3,0,0;-2,0,0;8,0,0;3,-5,0;0,-.5,0;0,.5,0;6,-.5,0;6,.5,0;2.5,-3,0;3.5,-3,0;1,.5,0;1,-.5,0;5,.5,0;5,-.5,0;3.5,-2,0;2.5,-2,0;-1,.5,0;-1,-.5,0;7,.5,0;7,-.5,0;3.5,-4,0;2.5,-4,0;
Duplicates	ChEBI191169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191169.sdf