CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186842_s0 (101328)

Formula C₂H₃ClINO

MW 219.41

InChIKey UWWIMPAKBITDPS-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.1719

PSA 43.09

MR 32.3944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.02146

PM7_Total_Energy_ev -1258.1764

PM7_Electronic_Energy_ev -4138.03632

PM7_Dipole_Debye 4.85798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 144.85

PM7_COSMO_Volue_cubic_ang 140.02

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 2.6283126528796976

OPENEYE_Name (2~{R})-2-chloro-2-iodo-acetamide

SMILES C(=O)(C(Cl)I)N

Canonical_SMILES NC(=O)[C@@H](I)Cl

InChI 1/C2H3ClINO/c3-1(4)2(5)6/h1H,(H2,5,6)/f/h5H2

InChI_3D 1S/C2H3ClINO/c3-1(4)2(5)6/h1H,(H2,5,6)/t1-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4/F:m/rA:9cCCNOClIHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI186842_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186842_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186842_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186842_s0.sdf

Formula	C₂H₃ClINO
MW	219.41
InChIKey	UWWIMPAKBITDPS-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.1719
PSA	43.09
MR	32.3944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.02146
PM7_Total_Energy_ev	-1258.1764
PM7_Electronic_Energy_ev	-4138.03632
PM7_Dipole_Debye	4.85798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	144.85
PM7_COSMO_Volue_cubic_ang	140.02
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	2.6283126528796976
OPENEYE_Name	(2~{R})-2-chloro-2-iodo-acetamide
SMILES	C(=O)(C(Cl)I)N
Canonical_SMILES	NC(=O)[C@@H](I)Cl
InChI	1/C2H3ClINO/c3-1(4)2(5)6/h1H,(H2,5,6)/f/h5H2
InChI_3D	1S/C2H3ClINO/c3-1(4)2(5)6/h1H,(H2,5,6)/t1-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4/F:m/rA:9cCCNOClIHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI186842_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186842_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186842_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186842_s0.sdf