CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38598 (12406)

Formula C₁₂H₁₄Cl₃O₄P

MW 359.57

InChIKey FSAVDKDHPDSCTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.04

logP 5.7283

PSA 54.57

MR 82.4955

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.03372

PM7_Total_Energy_ev -3822.58546

PM7_Electronic_Energy_ev -24894.00998

PM7_Dipole_Debye 5.06552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 331.9

PM7_COSMO_Volue_cubic_ang 380.72

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.4001035391566266

OPENEYE_Name [(~{E})-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate

SMILES c1cc(cc(c1C(=CCl)OP(=O)(OCC)OCC)Cl)Cl

Canonical_SMILES CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC

InChI 1/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+

AuxInfo 1/0/N:9,10,11,12,2,1,3,7,5,4,6,8,20,18,19,13,15,16,14,17/E:(1,2)(3,4)(17,18)/rA:34nCCCCCCCCCCCCOOOOPClClClHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4w7;;;s9;s10;;s8;s11;s12;d13s14s15s16;s5;s6;s7;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-1.735,2.0001,0;-6.0695,3.4874,0;-4.9594,-.6075,0;-5.202,2.9899,0;-4.4619,.26,0;-2.9696,2.8625,0;-2.5995,1.4976,0;-4.3345,2.4925,0;-3.9645,1.1275,0;-3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-.8734,3.5027,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1717,3.2489,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-6.5033,3.7361,0;-4.5256,-.8562,0;-5.3931,-.3587,0;-5.2081,-1.0412,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-4.8957,.5088,0;-4.0282,.0113,0;

Duplicates ChEBI38598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38598.sdf

Formula	C₁₂H₁₄Cl₃O₄P
MW	359.57
InChIKey	FSAVDKDHPDSCTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.04
logP	5.7283
PSA	54.57
MR	82.4955
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.03372
PM7_Total_Energy_ev	-3822.58546
PM7_Electronic_Energy_ev	-24894.00998
PM7_Dipole_Debye	5.06552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	331.9
PM7_COSMO_Volue_cubic_ang	380.72
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.4001035391566266
OPENEYE_Name	[(~{E})-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate
SMILES	c1cc(cc(c1C(=CCl)OP(=O)(OCC)OCC)Cl)Cl
Canonical_SMILES	CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC
InChI	1/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+
AuxInfo	1/0/N:9,10,11,12,2,1,3,7,5,4,6,8,20,18,19,13,15,16,14,17/E:(1,2)(3,4)(17,18)/rA:34nCCCCCCCCCCCCOOOOPClClClHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4w7;;;s9;s10;;s8;s11;s12;d13s14s15s16;s5;s6;s7;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-1.735,2.0001,0;-6.0695,3.4874,0;-4.9594,-.6075,0;-5.202,2.9899,0;-4.4619,.26,0;-2.9696,2.8625,0;-2.5995,1.4976,0;-4.3345,2.4925,0;-3.9645,1.1275,0;-3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-.8734,3.5027,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1717,3.2489,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-6.5033,3.7361,0;-4.5256,-.8562,0;-5.3931,-.3587,0;-5.2081,-1.0412,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-4.8957,.5088,0;-4.0282,.0113,0;
Duplicates	ChEBI38598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38598.sdf