CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189281_t0 (2531343)

Formula C₁₁H₉N₅O₂

MW 243.22

InChIKey LTVVUNCYVPIJQH-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.4809

PSA 91.84

MR 65.0362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.65676

PM7_Total_Energy_ev -2991.73504

PM7_Electronic_Energy_ev -18229.90906

PM7_Dipole_Debye 4.33339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -1.8

PM7_COSMO_Area_square_ang 251.27

PM7_COSMO_Volue_cubic_ang 268.12

PM7_Electron_Affinity_ev 1.8

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -5.75

PM7_Electronigativity_ev 5.75

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 4.185126582278481

OPENEYE_Name 1-ethyl-5-(1~{H}-tetrazol-5-yl)indoline-2,3-dione

SMILES c1cc2c(cc1c3nnn[nH]3)C(=O)C(=O)N2CC

Canonical_SMILES CCN1c2ccc(cc2C(=O)C1=O)c1[nH]nnn1

InChI 1/C11H9N5O2/c1-2-16-8-4-3-6(10-12-14-15-13-10)5-7(8)9(17)11(16)18/h3-5H,2H2,1H3,(H,12,13,14,15)/f/h12H

InChI_3D 1S/C11H9N5O2/c1-2-16-8-4-3-6(10-12-14-15-13-10)5-7(8)9(17)11(16)18/h3-5H,2H2,1H3,(H,12,13,14,15)

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,8,7,9,12,15,13,14,16,17,18/E:(12,13)(14,15)/F:10,11,1,2,3,4,5,6,8,7,9,15,12,14,13,16,17,18/rA:27nCCCCCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s8;;s10;d7;s12;d13;s7s14;s6s9s11;d8;d9;s1;s2;s3;s10;s10;s10;s11;s11;s15;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.9539,1.959,0;3.0028,2.268,0;-1.7782,-.093,0;-2.4476,-.8379,0;-1.9479,-1.7061,0;-.9654,-1.4967,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.1084,2.4345,0;3.7994,1.4834,0;4.4294,1.8045,0;2.5273,2.4225,0;3.1573,2.7435,0;-.5929,-1.8303,0;

Duplicates CHEMBL5189281_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189281_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189281_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189281_t0.sdf

Formula	C₁₁H₉N₅O₂
MW	243.22
InChIKey	LTVVUNCYVPIJQH-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.4809
PSA	91.84
MR	65.0362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.65676
PM7_Total_Energy_ev	-2991.73504
PM7_Electronic_Energy_ev	-18229.90906
PM7_Dipole_Debye	4.33339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-1.8
PM7_COSMO_Area_square_ang	251.27
PM7_COSMO_Volue_cubic_ang	268.12
PM7_Electron_Affinity_ev	1.8
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-5.75
PM7_Electronigativity_ev	5.75
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	4.185126582278481
OPENEYE_Name	1-ethyl-5-(1~{H}-tetrazol-5-yl)indoline-2,3-dione
SMILES	c1cc2c(cc1c3nnn[nH]3)C(=O)C(=O)N2CC
Canonical_SMILES	CCN1c2ccc(cc2C(=O)C1=O)c1[nH]nnn1
InChI	1/C11H9N5O2/c1-2-16-8-4-3-6(10-12-14-15-13-10)5-7(8)9(17)11(16)18/h3-5H,2H2,1H3,(H,12,13,14,15)/f/h12H
InChI_3D	1S/C11H9N5O2/c1-2-16-8-4-3-6(10-12-14-15-13-10)5-7(8)9(17)11(16)18/h3-5H,2H2,1H3,(H,12,13,14,15)
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,8,7,9,12,15,13,14,16,17,18/E:(12,13)(14,15)/F:10,11,1,2,3,4,5,6,8,7,9,15,12,14,13,16,17,18/rA:27nCCCCCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s8;;s10;d7;s12;d13;s7s14;s6s9s11;d8;d9;s1;s2;s3;s10;s10;s10;s11;s11;s15;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.9539,1.959,0;3.0028,2.268,0;-1.7782,-.093,0;-2.4476,-.8379,0;-1.9479,-1.7061,0;-.9654,-1.4967,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.1084,2.4345,0;3.7994,1.4834,0;4.4294,1.8045,0;2.5273,2.4225,0;3.1573,2.7435,0;-.5929,-1.8303,0;
Duplicates	CHEMBL5189281_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189281_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189281_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189281_t0.sdf