CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17318 (6305)

Formula C₉H₆Cl₂NO₃

MW 247.06

InChIKey JEFJREKVJYACNK-HIERCWDNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.4796

PSA 66.4

MR 57.3535

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.86864

PM7_Total_Energy_ev -2795.40629

PM7_Electronic_Energy_ev -14542.39568

PM7_Dipole_Debye 13.38346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.803

PM7_LUMO_Energy_ev 1.968

PM7_COSMO_Area_square_ang 238.69

PM7_COSMO_Volue_cubic_ang 248.09

PM7_Electron_Affinity_ev -1.968

PM7_Ionization_Energy_ev 5.803

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -1.9175

PM7_Electronigativity_ev 1.9175

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 0.4731445438167546

OPENEYE_Name 3-(3,4-dichloroanilino)-3-oxo-propanoate

SMILES c1cc(c(cc1NC(=O)CC(=O)[O-])Cl)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)Cl)Cl)CC(=O)O

InChI 1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1/fC9H6Cl2NO3/h12H/q-1

InChI_3D 1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,9,4,5,6,7,8,14,15,10,12,11,13/E:(14,15)/F:m/E:m/rA:21nCCCCCCCCCNO-OOClClHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s7;s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;4.3301,-.5075,0;3.4648,-.0063,0;1.7328,-.0038,0;5.1969,-.0088,0;2.601,1.495,0;4.3287,-1.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;1.7321,-.5038,0;

Duplicates ChEBI17318

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17318.sdf

Formula	C₉H₆Cl₂NO₃
MW	247.06
InChIKey	JEFJREKVJYACNK-HIERCWDNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.4796
PSA	66.4
MR	57.3535
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.86864
PM7_Total_Energy_ev	-2795.40629
PM7_Electronic_Energy_ev	-14542.39568
PM7_Dipole_Debye	13.38346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.803
PM7_LUMO_Energy_ev	1.968
PM7_COSMO_Area_square_ang	238.69
PM7_COSMO_Volue_cubic_ang	248.09
PM7_Electron_Affinity_ev	-1.968
PM7_Ionization_Energy_ev	5.803
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-1.9175
PM7_Electronigativity_ev	1.9175
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	0.4731445438167546
OPENEYE_Name	3-(3,4-dichloroanilino)-3-oxo-propanoate
SMILES	c1cc(c(cc1NC(=O)CC(=O)[O-])Cl)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)Cl)Cl)CC(=O)O
InChI	1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1/fC9H6Cl2NO3/h12H/q-1
InChI_3D	1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,9,4,5,6,7,8,14,15,10,12,11,13/E:(14,15)/F:m/E:m/rA:21nCCCCCCCCCNO-OOClClHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s7;s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;4.3301,-.5075,0;3.4648,-.0063,0;1.7328,-.0038,0;5.1969,-.0088,0;2.601,1.495,0;4.3287,-1.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;1.7321,-.5038,0;
Duplicates	ChEBI17318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17318.sdf