CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34922_p0 (11356)

Formula C₆H₃Cl₃N₂O₂

MW 241.46

InChIKey NQQVFXUMIDALNH-FSHPWJEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 2.9034

PSA 76.21

MR 50.6307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.55741

PM7_Total_Energy_ev -2541.03976

PM7_Electronic_Energy_ev -12366.01231

PM7_Dipole_Debye 3.92688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 210.16

PM7_COSMO_Volue_cubic_ang 218.57

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -5.772

PM7_Electronigativity_ev 5.772

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 4.104975850172499

OPENEYE_Name 4-amino-3,5,6-trichloro-pyridine-2-carboxylic acid

SMILES c1(c(c(nc(c1Cl)Cl)C(=O)O)Cl)N

Canonical_SMILES OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl

InChI 1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2

InChI_3D 1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)

AuxInfo 1/1/N:2,3,1,4,5,6,11,12,13,8,7,9,10/E:(12,13)/F:2,3,1,4,5,6,11,12,13,8,7,10,9/rA:16nCCCCCCNNOOClClClHHH/rB:d1;s1;s2;d3;s4;d4s5;s1;d6;s6;s2;s3;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;.433,-1.25,0;-.433,-1.25,0;-3.0333,1.7463,0;

Duplicates ChEBI34922_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p0.sdf

Formula	C₆H₃Cl₃N₂O₂
MW	241.46
InChIKey	NQQVFXUMIDALNH-FSHPWJEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	2.9034
PSA	76.21
MR	50.6307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.55741
PM7_Total_Energy_ev	-2541.03976
PM7_Electronic_Energy_ev	-12366.01231
PM7_Dipole_Debye	3.92688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	210.16
PM7_COSMO_Volue_cubic_ang	218.57
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-5.772
PM7_Electronigativity_ev	5.772
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	4.104975850172499
OPENEYE_Name	4-amino-3,5,6-trichloro-pyridine-2-carboxylic acid
SMILES	c1(c(c(nc(c1Cl)Cl)C(=O)O)Cl)N
Canonical_SMILES	OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl
InChI	1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2
InChI_3D	1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
AuxInfo	1/1/N:2,3,1,4,5,6,11,12,13,8,7,9,10/E:(12,13)/F:2,3,1,4,5,6,11,12,13,8,7,10,9/rA:16nCCCCCCNNOOClClClHHH/rB:d1;s1;s2;d3;s4;d4s5;s1;d6;s6;s2;s3;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;.433,-1.25,0;-.433,-1.25,0;-3.0333,1.7463,0;
Duplicates	ChEBI34922_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p0.sdf