CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186837 (2528703)

Formula C₈H₉N₅O₂

MW 207.19

InChIKey BICABFBIPKZSEC-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -0.127

PSA 85.83

MR 49.6183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.93291

PM7_Total_Energy_ev -2623.52566

PM7_Electronic_Energy_ev -15138.64214

PM7_Dipole_Debye 2.07355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 215.72

PM7_COSMO_Volue_cubic_ang 236.32

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -5.551

PM7_Electronigativity_ev 5.551

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 3.253125105574324

OPENEYE_Name 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid

SMILES c1cn(c(n1)C(=O)O)CCn2ccnn2

Canonical_SMILES OC(=O)c1nccn1CCn1nncc1

InChI 1/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)/f/h14H

InChI_3D 1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,15/E:(14,15)/F:1,2,3,4,7,8,5,6,9,10,11,12,13,15,14/rA:24nCCCCCCCCNNNNNOOHHHHHHHHH/rB:;d1;d2;;s5;;s7;s1d5;s2;d10;s3s5s7;s4s8s11;d6;s6;s1;s2;s3;s4;s7;s7;s8;s8;s15;/rC:;.9969,6.0852,0;-.3065,.9519,0;1.3034,5.1334,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;-.0046,6.0852,0;-.3164,5.1334,0;.5007,1.5426,0;.4961,4.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;1.2913,6.4893,0;-.7821,1.1062,0;1.779,4.9791,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;2.9495,2.3914,0;

Duplicates CHEMBL5186837

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186837.sdf

Formula	C₈H₉N₅O₂
MW	207.19
InChIKey	BICABFBIPKZSEC-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-0.127
PSA	85.83
MR	49.6183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.93291
PM7_Total_Energy_ev	-2623.52566
PM7_Electronic_Energy_ev	-15138.64214
PM7_Dipole_Debye	2.07355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	215.72
PM7_COSMO_Volue_cubic_ang	236.32
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-5.551
PM7_Electronigativity_ev	5.551
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	3.253125105574324
OPENEYE_Name	1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)CCn2ccnn2
Canonical_SMILES	OC(=O)c1nccn1CCn1nncc1
InChI	1/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)/f/h14H
InChI_3D	1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,15/E:(14,15)/F:1,2,3,4,7,8,5,6,9,10,11,12,13,15,14/rA:24nCCCCCCCCNNNNNOOHHHHHHHHH/rB:;d1;d2;;s5;;s7;s1d5;s2;d10;s3s5s7;s4s8s11;d6;s6;s1;s2;s3;s4;s7;s7;s8;s8;s15;/rC:;.9969,6.0852,0;-.3065,.9519,0;1.3034,5.1334,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;-.0046,6.0852,0;-.3164,5.1334,0;.5007,1.5426,0;.4961,4.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;1.2913,6.4893,0;-.7821,1.1062,0;1.779,4.9791,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;2.9495,2.3914,0;
Duplicates	CHEMBL5186837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186837.sdf