CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38659 (12432)

Formula C₁₀H₁₀Cl₃O₄P

MW 331.52

InChIKey QSGNQELHULIMSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

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 4.24

logP 4.9481

PSA 54.57

MR 72.8815

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.49776

PM7_Total_Energy_ev -3522.41139

PM7_Electronic_Energy_ev -20979.27409

PM7_Dipole_Debye 4.81223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 294.31

PM7_COSMO_Volue_cubic_ang 337.32

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.446398920140633

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

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

Canonical_SMILES Cl/C=C(c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC

InChI 1/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3

InChI_3D 1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+

AuxInfo 1/0/N:9,10,2,1,3,7,5,4,6,8,18,16,17,11,13,14,12,15/E:(1,2)(15,16)/rA:28nCCCCCCCCCCOOOOPClClClHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4w7;;;;s8;s9;s10;d11s12s13s14;s5;s6;s7;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5995,1.4976,0;-1.735,2.0001,0;-4.3404,4.4925,0;-1.6106,5.2326,0;-3.1029,2.6301,0;-1.7379,3.0001,0;-3.4729,3.995,0;-2.108,4.3651,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.0333,1.7463,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-4.7742,4.7412,0;-1.1768,4.9839,0;-2.0443,5.4813,0;-1.3618,5.6663,0;

Duplicates ChEBI38659

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38659.sdf

Formula	C₁₀H₁₀Cl₃O₄P
MW	331.52
InChIKey	QSGNQELHULIMSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
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	4.24
logP	4.9481
PSA	54.57
MR	72.8815
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.49776
PM7_Total_Energy_ev	-3522.41139
PM7_Electronic_Energy_ev	-20979.27409
PM7_Dipole_Debye	4.81223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	294.31
PM7_COSMO_Volue_cubic_ang	337.32
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.446398920140633
OPENEYE_Name	[(~{E})-2-chloro-1-(2,4-dichlorophenyl)vinyl] dimethyl phosphate
SMILES	c1cc(cc(c1C(=CCl)OP(=O)(OC)OC)Cl)Cl
Canonical_SMILES	Cl/C=C(c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC
InChI	1/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3
InChI_3D	1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+
AuxInfo	1/0/N:9,10,2,1,3,7,5,4,6,8,18,16,17,11,13,14,12,15/E:(1,2)(15,16)/rA:28nCCCCCCCCCCOOOOPClClClHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4w7;;;;s8;s9;s10;d11s12s13s14;s5;s6;s7;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5995,1.4976,0;-1.735,2.0001,0;-4.3404,4.4925,0;-1.6106,5.2326,0;-3.1029,2.6301,0;-1.7379,3.0001,0;-3.4729,3.995,0;-2.108,4.3651,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.0333,1.7463,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-4.7742,4.7412,0;-1.1768,4.9839,0;-2.0443,5.4813,0;-1.3618,5.6663,0;
Duplicates	ChEBI38659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38659.sdf