CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49101 (14177)

Formula C₉H₇Cl₂NO₃

MW 248.07

InChIKey JEFJREKVJYACNK-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.4796

PSA 66.4

MR 57.3535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.94114

PM7_Total_Energy_ev -2806.52713

PM7_Electronic_Energy_ev -14752.19431

PM7_Dipole_Debye 5.25785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 241.71

PM7_COSMO_Volue_cubic_ang 251.08

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.94110650198089

OPENEYE_Name 3-(3,4-dichloroanilino)-3-oxo-propanoic acid

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)/f/h12,14H

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:1,2,3,9,4,5,6,7,8,14,15,10,11,12,13/E:(14,15)/F:1,2,3,9,4,5,6,7,8,14,15,10,11,13,12/rA:22nCCCCCCCCCNOOOClClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s7;d7;d8;s8;s5;s6;s1;s2;s3;s9;s9;s10;s13;/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;2.601,1.495,0;4.3287,-1.5075,0;5.1969,-.0088,0;-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;5.6295,-.2594,0;

Duplicates ChEBI49101

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49101.sdf

Formula	C₉H₇Cl₂NO₃
MW	248.07
InChIKey	JEFJREKVJYACNK-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.4796
PSA	66.4
MR	57.3535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.94114
PM7_Total_Energy_ev	-2806.52713
PM7_Electronic_Energy_ev	-14752.19431
PM7_Dipole_Debye	5.25785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	241.71
PM7_COSMO_Volue_cubic_ang	251.08
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.94110650198089
OPENEYE_Name	3-(3,4-dichloroanilino)-3-oxo-propanoic acid
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)/f/h12,14H
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:1,2,3,9,4,5,6,7,8,14,15,10,11,12,13/E:(14,15)/F:1,2,3,9,4,5,6,7,8,14,15,10,11,13,12/rA:22nCCCCCCCCCNOOOClClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s7;d7;d8;s8;s5;s6;s1;s2;s3;s9;s9;s10;s13;/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;2.601,1.495,0;4.3287,-1.5075,0;5.1969,-.0088,0;-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;5.6295,-.2594,0;
Duplicates	ChEBI49101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49101.sdf