CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34626 (11122)

Formula C₁₆H₁₄Cl₂O₃

MW 325.19

InChIKey RAPBNVDSDCTNRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 3.7924

PSA 46.53

MR 82.6658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.00959

PM7_Total_Energy_ev -3573.67115

PM7_Electronic_Energy_ev -24822.42551

PM7_Dipole_Debye 2.80513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 317.41

PM7_COSMO_Volue_cubic_ang 364.95

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.9604024622241547

OPENEYE_Name ethyl 2,2-bis(4-chlorophenyl)-2-hydroxy-acetate

SMILES c1cc(ccc1C(c2ccc(cc2)Cl)(C(=O)OCC)O)Cl

Canonical_SMILES CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O

InChI 1/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

InChI_3D 1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,7,8,9,10,11,12,13,16,20,21,17,18,19/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/rA:35nCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s9s10s13;d13;s16;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;2.5,-1.884,0;2.5,-.884,0;0,-1.75,0;1.5,-2.616,0;-1,-1.75,0;1.5,-.884,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;3,-1.884,0;2,-1.884,0;2.5,-2.384,0;2.5,-.384,0;3,-.884,0;-1.25,-2.183,0;

Duplicates ChEBI34626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34626.sdf

Formula	C₁₆H₁₄Cl₂O₃
MW	325.19
InChIKey	RAPBNVDSDCTNRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	3.7924
PSA	46.53
MR	82.6658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.00959
PM7_Total_Energy_ev	-3573.67115
PM7_Electronic_Energy_ev	-24822.42551
PM7_Dipole_Debye	2.80513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	317.41
PM7_COSMO_Volue_cubic_ang	364.95
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.9604024622241547
OPENEYE_Name	ethyl 2,2-bis(4-chlorophenyl)-2-hydroxy-acetate
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)(C(=O)OCC)O)Cl
Canonical_SMILES	CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
InChI	1/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3
InChI_3D	1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,7,8,9,10,11,12,13,16,20,21,17,18,19/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/rA:35nCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s9s10s13;d13;s16;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;2.5,-1.884,0;2.5,-.884,0;0,-1.75,0;1.5,-2.616,0;-1,-1.75,0;1.5,-.884,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;3,-1.884,0;2,-1.884,0;2.5,-2.384,0;2.5,-.384,0;3,-.884,0;-1.25,-2.183,0;
Duplicates	ChEBI34626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34626.sdf