CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189684 (2531783)

Formula C₁₁H₁₁N₃O

MW 201.23

InChIKey ZFQPERDEJQKPOQ-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.756

PSA 57.78

MR 58.0084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.72241

PM7_Total_Energy_ev -2351.90462

PM7_Electronic_Energy_ev -13650.22153

PM7_Dipole_Debye 4.76834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 237.01

PM7_COSMO_Volue_cubic_ang 245.34

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.7259651558581153

OPENEYE_Name ~{N}-(1~{H}-indazol-5-ylmethyl)prop-2-enamide

SMILES c1cc2c(cc1CNC(=O)C=C)cn[nH]2

Canonical_SMILES C=CC(=O)NCc1ccc2c(c1)cn[nH]2

InChI 1/C11H11N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h2-5,7H,1,6H2,(H,12,15)(H,13,14)/f/h12,14H

InChI_3D 1S/C11H11N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h2-5,7H,1,6H2,(H,12,15)(H,13,14)

AuxInfo 1/1/N:8,9,1,2,3,11,4,6,5,7,10,14,12,13,15/F:m/rA:26nCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;d8;s9;s6;d4;s7s12;s10s11;d10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s13;s14;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-4.3294,-.5061,0;-3.4627,-1.0049,0;-2.5974,-.5036,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-2.5988,.4964,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-4.3301,-.0061,0;-4.7621,-.7567,0;-3.462,-1.5049,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7923,0;-1.7299,-1.5024,0;

Duplicates CHEMBL5189684

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189684.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189684.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189684.sdf

Formula	C₁₁H₁₁N₃O
MW	201.23
InChIKey	ZFQPERDEJQKPOQ-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.756
PSA	57.78
MR	58.0084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.72241
PM7_Total_Energy_ev	-2351.90462
PM7_Electronic_Energy_ev	-13650.22153
PM7_Dipole_Debye	4.76834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	237.01
PM7_COSMO_Volue_cubic_ang	245.34
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.7259651558581153
OPENEYE_Name	~{N}-(1~{H}-indazol-5-ylmethyl)prop-2-enamide
SMILES	c1cc2c(cc1CNC(=O)C=C)cn[nH]2
Canonical_SMILES	C=CC(=O)NCc1ccc2c(c1)cn[nH]2
InChI	1/C11H11N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h2-5,7H,1,6H2,(H,12,15)(H,13,14)/f/h12,14H
InChI_3D	1S/C11H11N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h2-5,7H,1,6H2,(H,12,15)(H,13,14)
AuxInfo	1/1/N:8,9,1,2,3,11,4,6,5,7,10,14,12,13,15/F:m/rA:26nCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;d8;s9;s6;d4;s7s12;s10s11;d10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s13;s14;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-4.3294,-.5061,0;-3.4627,-1.0049,0;-2.5974,-.5036,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-2.5988,.4964,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-4.3301,-.0061,0;-4.7621,-.7567,0;-3.462,-1.5049,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7923,0;-1.7299,-1.5024,0;
Duplicates	CHEMBL5189684
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189684.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189684.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189684.sdf