CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02721 (2995)

Formula C₃H₃IN₂

MW 193.97

InChIKey LLNQWPTUJJYTTE-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.0143

PSA 28.68

MR 31.3047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.61951

PM7_Total_Energy_ev -1003.52951

PM7_Electronic_Energy_ev -3499.64662

PM7_Dipole_Debye 2.88564

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 132.8

PM7_COSMO_Volue_cubic_ang 123.66

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 2.1075651978417267

OPENEYE_Name 4-iodo-1~{H}-pyrazole

SMILES c1c(c[nH]n1)I

Canonical_SMILES Ic1c[nH]nc1

InChI 1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/f/h5H

InChI_3D 1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

AuxInfo 1/1/N:1,2,3,6,4,5/E:(1,2)(5,6)/F:2,1,3,6,5,4/rA:9nCCCNNIHHH/rB:;s1d2;d1;s2s4;s3;s1;s2;s5;/rC:-.3065,.9518,0;1.0015,0,0;;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;

Duplicates DB02721

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02721.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02721.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02721.sdf

Formula	C₃H₃IN₂
MW	193.97
InChIKey	LLNQWPTUJJYTTE-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.0143
PSA	28.68
MR	31.3047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.61951
PM7_Total_Energy_ev	-1003.52951
PM7_Electronic_Energy_ev	-3499.64662
PM7_Dipole_Debye	2.88564
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	132.8
PM7_COSMO_Volue_cubic_ang	123.66
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	2.1075651978417267
OPENEYE_Name	4-iodo-1~{H}-pyrazole
SMILES	c1c(c[nH]n1)I
Canonical_SMILES	Ic1c[nH]nc1
InChI	1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/f/h5H
InChI_3D	1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
AuxInfo	1/1/N:1,2,3,6,4,5/E:(1,2)(5,6)/F:2,1,3,6,5,4/rA:9nCCCNNIHHH/rB:;s1d2;d1;s2s4;s3;s1;s2;s5;/rC:-.3065,.9518,0;1.0015,0,0;;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;
Duplicates	DB02721
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02721.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02721.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02721.sdf