CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35037 (11439)

Formula C₆H₁₂Cl₃O₄P

MW 285.49

InChIKey HQUQLFOMPYWACS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 4

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 1.85

logP 2.8607

PSA 54.57

MR 57.2625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.78901

PM7_Total_Energy_ev -3059.25253

PM7_Electronic_Energy_ev -16537.54396

PM7_Dipole_Debye 2.71408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.13

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 259.49

PM7_COSMO_Volue_cubic_ang 290.92

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 10.13

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 3.1194203471706126

OPENEYE_Name tris(2-chloroethyl) phosphate

SMILES C(CCl)OP(=O)(OCCCl)OCCCl

Canonical_SMILES ClCCOP(=O)(OCCCl)OCCCl

InChI 1/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

InChI_3D 1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

AuxInfo 1/0/N:4,5,6,1,2,3,12,13,14,7,8,9,10,11/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:26nCCCCCCOOOOPClClClHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;d7s8s9s10;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-4,0,0;-2,2,0;1,0,0;-5,0,0;-2,3,0;-2,-1,0;-1,0,0;-3,0,0;-2,1,0;-2,0,0;2,0,0;-6,0,0;-2,4,0;0,-.5,0;0,.5,0;-4,-.5,0;-4,.5,0;-2.5,2,0;-1.5,2,0;1,-.5,0;1,.5,0;-5,-.5,0;-5,.5,0;-2.5,3,0;-1.5,3,0;

Duplicates ChEBI35037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35037.sdf

Formula	C₆H₁₂Cl₃O₄P
MW	285.49
InChIKey	HQUQLFOMPYWACS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	4
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	1.85
logP	2.8607
PSA	54.57
MR	57.2625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.78901
PM7_Total_Energy_ev	-3059.25253
PM7_Electronic_Energy_ev	-16537.54396
PM7_Dipole_Debye	2.71408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.13
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	259.49
PM7_COSMO_Volue_cubic_ang	290.92
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	10.13
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	3.1194203471706126
OPENEYE_Name	tris(2-chloroethyl) phosphate
SMILES	C(CCl)OP(=O)(OCCCl)OCCCl
Canonical_SMILES	ClCCOP(=O)(OCCCl)OCCCl
InChI	1/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
InChI_3D	1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
AuxInfo	1/0/N:4,5,6,1,2,3,12,13,14,7,8,9,10,11/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:26nCCCCCCOOOOPClClClHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;d7s8s9s10;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-4,0,0;-2,2,0;1,0,0;-5,0,0;-2,3,0;-2,-1,0;-1,0,0;-3,0,0;-2,1,0;-2,0,0;2,0,0;-6,0,0;-2,4,0;0,-.5,0;0,.5,0;-4,-.5,0;-4,.5,0;-2.5,2,0;-1.5,2,0;1,-.5,0;1,.5,0;-5,-.5,0;-5,.5,0;-2.5,3,0;-1.5,3,0;
Duplicates	ChEBI35037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35037.sdf