CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192672 (2535087)

Formula C₅H₇IN₂

MW 222.03

InChIKey MZZXIXHKDJNBJQ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

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 1.74

logP 1.6311

PSA 28.68

MR 41.2367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.89373

PM7_Total_Energy_ev -1303.89914

PM7_Electronic_Energy_ev -5758.76661

PM7_Dipole_Debye 2.83605

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev 0.414

PM7_COSMO_Area_square_ang 166.87

PM7_COSMO_Volue_cubic_ang 166.58

PM7_Electron_Affinity_ev -0.414

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 1.8575228634850167

OPENEYE_Name 4-iodo-3,5-dimethyl-1~{H}-pyrazole

SMILES c1(c(n[nH]c1C)C)I

Canonical_SMILES Cc1[nH]nc(c1I)C

InChI 1/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)

AuxInfo 1/1/N:4,5,2,3,1,8,6,7/E:(1,2)(3,4)(7,8)/F:5,4,3,2,1,8,7,6/rA:15nCCCCCNNIHHHHHHH/rB:s1;d1;s2;s3;d2;s3s6;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates CHEMBL5192672

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192672.sdf

Formula	C₅H₇IN₂
MW	222.03
InChIKey	MZZXIXHKDJNBJQ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
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	1.74
logP	1.6311
PSA	28.68
MR	41.2367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.89373
PM7_Total_Energy_ev	-1303.89914
PM7_Electronic_Energy_ev	-5758.76661
PM7_Dipole_Debye	2.83605
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	0.414
PM7_COSMO_Area_square_ang	166.87
PM7_COSMO_Volue_cubic_ang	166.58
PM7_Electron_Affinity_ev	-0.414
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	1.8575228634850167
OPENEYE_Name	4-iodo-3,5-dimethyl-1~{H}-pyrazole
SMILES	c1(c(n[nH]c1C)C)I
Canonical_SMILES	Cc1[nH]nc(c1I)C
InChI	1/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
AuxInfo	1/1/N:4,5,2,3,1,8,6,7/E:(1,2)(3,4)(7,8)/F:5,4,3,2,1,8,7,6/rA:15nCCCCCNNIHHHHHHH/rB:s1;d1;s2;s3;d2;s3s6;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	CHEMBL5192672
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192672.sdf