CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34922_p7 (11357)

Formula C₆H₃Cl₃N₂O₂

MW 241.46

InChIKey NQQVFXUMIDALNH-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.3225

PSA 77.46

MR 51.5254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.02223

PM7_Total_Energy_ev -2539.70724

PM7_Electronic_Energy_ev -12462.41452

PM7_Dipole_Debye 11.81891

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -2.341

PM7_COSMO_Area_square_ang 207.81

PM7_COSMO_Volue_cubic_ang 217.47

PM7_Electron_Affinity_ev 2.341

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -6.011

PM7_Electronigativity_ev 6.011

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 4.922632288828338

OPENEYE_Name 4-amino-3,5,6-trichloro-pyridin-1-ium-2-carboxylate

SMILES c1(c(c([nH+]c(c1Cl)Cl)C(=O)[O-])Cl)N

Canonical_SMILES Clc1[nH+]c(C(=O)O)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/h11H,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)/p+1

AuxInfo 1/1/N:2,3,1,4,5,6,11,12,13,8,7,9,10/E:(12,13)/F:m/E:m/rA:16nCCCCCCN+NOO-ClClClHHH/rB:d1;s1;s2;d3;s4;d4s5;s1;d6;s6;s2;s3;s5;s8;s8;s7;/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;0,2.5104,0;

Duplicates ChEBI34922_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p7.sdf

Formula	C₆H₃Cl₃N₂O₂
MW	241.46
InChIKey	NQQVFXUMIDALNH-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.3225
PSA	77.46
MR	51.5254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.02223
PM7_Total_Energy_ev	-2539.70724
PM7_Electronic_Energy_ev	-12462.41452
PM7_Dipole_Debye	11.81891
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-2.341
PM7_COSMO_Area_square_ang	207.81
PM7_COSMO_Volue_cubic_ang	217.47
PM7_Electron_Affinity_ev	2.341
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-6.011
PM7_Electronigativity_ev	6.011
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	4.922632288828338
OPENEYE_Name	4-amino-3,5,6-trichloro-pyridin-1-ium-2-carboxylate
SMILES	c1(c(c([nH+]c(c1Cl)Cl)C(=O)[O-])Cl)N
Canonical_SMILES	Clc1[nH+]c(C(=O)O)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/h11H,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)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6,11,12,13,8,7,9,10/E:(12,13)/F:m/E:m/rA:16nCCCCCCN+NOO-ClClClHHH/rB:d1;s1;s2;d3;s4;d4s5;s1;d6;s6;s2;s3;s5;s8;s8;s7;/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;0,2.5104,0;
Duplicates	ChEBI34922_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34922_p7.sdf