CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187820 (2529755)

Formula C₁₄H₁₁ClN₂O₃

MW 290.71

InChIKey QDFRPQQWIRSHPU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.8315

PSA 60.45

MR 74.3312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.34797

PM7_Total_Energy_ev -3392.47747

PM7_Electronic_Energy_ev -22080.7706

PM7_Dipole_Debye 6.89218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 285.99

PM7_COSMO_Volue_cubic_ang 307.06

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 3.225371140423518

OPENEYE_Name ~{N}-(2-chloro-4-pyridyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1cc(c2c(c1)OCCO2)C(=O)Nc3ccnc(c3)Cl

Canonical_SMILES Clc1nccc(c1)NC(=O)c1cccc2c1OCCO2

InChI 1/C14H11ClN2O3/c15-12-8-9(4-5-16-12)17-14(18)10-2-1-3-11-13(10)20-7-6-19-11/h1-5,8H,6-7H2,(H,16,17,18)/f/h17H

InChI_3D 1S/C14H11ClN2O3/c15-12-8-9(4-5-16-12)17-14(18)10-2-1-3-11-13(10)20-7-6-19-11/h1-5,8H,6-7H2,(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,6,13,14,5,8,7,9,11,10,12,20,15,16,17,18,19/F:m/rA:31nCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:d1;s1;;;d4;s2;s4d5;d3;d7s9;s5;s7;;s13;s6d11;s8s12;d12;s9s13;s10s14;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s16;/rC:1.7344,-4.0032,0;1.7341,-2.9975,0;.8667,-4.5113,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.866,-2.5,0;;-.0014,-4.0038,0;-.003,-2.9981,0;.8675,1.5027,0;.866,-1.5,0;-1.7391,-4.0065,0;-1.7407,-3.0008,0;0,2.0104,0;0,-1,0;1.7321,-1,0;-.8666,-4.5108,0;-.8699,-2.4995,0;1.735,2.0001,0;2.1682,-4.2518,0;2.1667,-2.7468,0;.8668,-5.0113,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.91,-4.4764,0;-2.2316,-3.9202,0;-2.2331,-3.088,0;-1.9116,-2.531,0;-.433,-1.25,0;

Duplicates CHEMBL5187820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187820.sdf

Formula	C₁₄H₁₁ClN₂O₃
MW	290.71
InChIKey	QDFRPQQWIRSHPU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.8315
PSA	60.45
MR	74.3312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.34797
PM7_Total_Energy_ev	-3392.47747
PM7_Electronic_Energy_ev	-22080.7706
PM7_Dipole_Debye	6.89218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	285.99
PM7_COSMO_Volue_cubic_ang	307.06
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	3.225371140423518
OPENEYE_Name	~{N}-(2-chloro-4-pyridyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1cc(c2c(c1)OCCO2)C(=O)Nc3ccnc(c3)Cl
Canonical_SMILES	Clc1nccc(c1)NC(=O)c1cccc2c1OCCO2
InChI	1/C14H11ClN2O3/c15-12-8-9(4-5-16-12)17-14(18)10-2-1-3-11-13(10)20-7-6-19-11/h1-5,8H,6-7H2,(H,16,17,18)/f/h17H
InChI_3D	1S/C14H11ClN2O3/c15-12-8-9(4-5-16-12)17-14(18)10-2-1-3-11-13(10)20-7-6-19-11/h1-5,8H,6-7H2,(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,6,13,14,5,8,7,9,11,10,12,20,15,16,17,18,19/F:m/rA:31nCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:d1;s1;;;d4;s2;s4d5;d3;d7s9;s5;s7;;s13;s6d11;s8s12;d12;s9s13;s10s14;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s16;/rC:1.7344,-4.0032,0;1.7341,-2.9975,0;.8667,-4.5113,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.866,-2.5,0;;-.0014,-4.0038,0;-.003,-2.9981,0;.8675,1.5027,0;.866,-1.5,0;-1.7391,-4.0065,0;-1.7407,-3.0008,0;0,2.0104,0;0,-1,0;1.7321,-1,0;-.8666,-4.5108,0;-.8699,-2.4995,0;1.735,2.0001,0;2.1682,-4.2518,0;2.1667,-2.7468,0;.8668,-5.0113,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.91,-4.4764,0;-2.2316,-3.9202,0;-2.2331,-3.088,0;-1.9116,-2.531,0;-.433,-1.25,0;
Duplicates	CHEMBL5187820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187820.sdf