CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI223401 (108684)

Formula C₁₄H₁₁Cl₂NO₄

MW 328.15

InChIKey DRZFITWJHHNHAD-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 3.8483

PSA 89.79

MR 81.5965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.35412

PM7_Total_Energy_ev -3769.4726

PM7_Electronic_Energy_ev -24868.17424

PM7_Dipole_Debye 1.84884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 300.78

PM7_COSMO_Volue_cubic_ang 346.07

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 2.737054165557626

OPENEYE_Name 2-[2-(2,6-dichloro-4-hydroxy-anilino)-5-hydroxy-phenyl]acetic acid

SMILES c1cc(cc(c1Nc2c(cc(cc2Cl)O)Cl)CC(=O)O)O

Canonical_SMILES Oc1cc(Cl)c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)O

InChI 1/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)

AuxInfo 1/1/N:2,1,3,14,4,5,6,9,10,11,12,7,13,8,20,21,15,17,18,16,19/E:(5,6)(10,11)(15,16)(20,21)/F:2,1,3,14,4,5,6,9,10,11,12,7,13,8,20,21,15,17,18,19,16/E:(5,6)(10,11)(15,16)/rA:32nCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:d1;;;;s3;s1d6;;s2d3;d4s5;s4d8;d5s8;;s6s13;s7s8;d13;s9;s10;s13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,-2.2448,0;-1.738,-3.75,0;.8675,.4975,0;;-.866,-2.25,0;0,2.0104,0;-2.607,-3.2448,0;-1.7351,-1.7448,0;-.8631,-3.2551,0;2.5981,-.505,0;1.7328,-.0038,0;0,-1.75,0;2.5966,-1.505,0;0,3.0104,0;-3.4752,-3.741,0;3.4648,-.0063,0;-1.7336,-.7448,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9935,0;-1.7409,-4.25,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-2,0;-.433,3.2604,0;-3.9071,-3.4891,0;3.8975,-.2569,0;

Duplicates ChEBI223401

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223401.sdf

Formula	C₁₄H₁₁Cl₂NO₄
MW	328.15
InChIKey	DRZFITWJHHNHAD-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	3.8483
PSA	89.79
MR	81.5965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.35412
PM7_Total_Energy_ev	-3769.4726
PM7_Electronic_Energy_ev	-24868.17424
PM7_Dipole_Debye	1.84884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	300.78
PM7_COSMO_Volue_cubic_ang	346.07
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	2.737054165557626
OPENEYE_Name	2-[2-(2,6-dichloro-4-hydroxy-anilino)-5-hydroxy-phenyl]acetic acid
SMILES	c1cc(cc(c1Nc2c(cc(cc2Cl)O)Cl)CC(=O)O)O
Canonical_SMILES	Oc1cc(Cl)c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)O
InChI	1/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)
AuxInfo	1/1/N:2,1,3,14,4,5,6,9,10,11,12,7,13,8,20,21,15,17,18,16,19/E:(5,6)(10,11)(15,16)(20,21)/F:2,1,3,14,4,5,6,9,10,11,12,7,13,8,20,21,15,17,18,19,16/E:(5,6)(10,11)(15,16)/rA:32nCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:d1;;;;s3;s1d6;;s2d3;d4s5;s4d8;d5s8;;s6s13;s7s8;d13;s9;s10;s13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,-2.2448,0;-1.738,-3.75,0;.8675,.4975,0;;-.866,-2.25,0;0,2.0104,0;-2.607,-3.2448,0;-1.7351,-1.7448,0;-.8631,-3.2551,0;2.5981,-.505,0;1.7328,-.0038,0;0,-1.75,0;2.5966,-1.505,0;0,3.0104,0;-3.4752,-3.741,0;3.4648,-.0063,0;-1.7336,-.7448,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9935,0;-1.7409,-4.25,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-2,0;-.433,3.2604,0;-3.9071,-3.4891,0;3.8975,-.2569,0;
Duplicates	ChEBI223401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223401.sdf