CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190249 (2532434)

Formula C₁₅H₁₂ClNO₄

MW 305.72

InChIKey WZSRCEBSVCVWJH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.1421

PSA 67.79

MR 78.5592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.83009

PM7_Total_Energy_ev -3638.00662

PM7_Electronic_Energy_ev -23992.52091

PM7_Dipole_Debye 3.93949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 298.78

PM7_COSMO_Volue_cubic_ang 323.93

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 2.8785204438509475

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

SMILES c1cc(c2c(c1)OCCO2)C(=O)Nc3ccc(c(c3)Cl)O

Canonical_SMILES O=C(c1cccc2c1OCCO2)Nc1ccc(c(c1)Cl)O

InChI 1/C15H12ClNO4/c16-11-8-9(4-5-12(11)18)17-15(19)10-2-1-3-13-14(10)21-7-6-20-13/h1-5,8,18H,6-7H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H12ClNO4/c16-11-8-9(4-5-12(11)18)17-15(19)10-2-1-3-13-14(10)21-7-6-20-13/h1-5,8,18H,6-7H2,(H,17,19)

AuxInfo 1/1/N:1,2,4,3,5,14,15,6,8,7,12,11,9,10,13,21,16,20,17,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;d7s9;s5;s6d11;s7;;s14;s8s13;d13;s9s14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s20;/rC:;0,-1.0057,0;2.5983,-4.5053,0;.8679,.5078,0;2.6023,-5.5054,0;.8632,-4.5074,0;.8679,-1.5035,0;1.7331,-4.0038,0;1.7358,0,0;1.7371,-1.0057,0;1.7323,-6.0089,0;.8584,-5.5125,0;.8676,-2.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7334,-3.0038,0;.0014,-3.0032,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7364,-7.0089,0;-.0071,-6.0135,0;-.4337,.2487,0;-.4327,-1.2563,0;3.031,-4.2548,0;.8679,1.0078,0;3.036,-5.7542,0;.4306,-4.2566,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.1665,-2.7539,0;2.1705,-7.2572,0;

Duplicates CHEMBL5190249

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190249.sdf

Formula	C₁₅H₁₂ClNO₄
MW	305.72
InChIKey	WZSRCEBSVCVWJH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.1421
PSA	67.79
MR	78.5592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.83009
PM7_Total_Energy_ev	-3638.00662
PM7_Electronic_Energy_ev	-23992.52091
PM7_Dipole_Debye	3.93949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	298.78
PM7_COSMO_Volue_cubic_ang	323.93
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	2.8785204438509475
OPENEYE_Name	~{N}-(3-chloro-4-hydroxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1cc(c2c(c1)OCCO2)C(=O)Nc3ccc(c(c3)Cl)O
Canonical_SMILES	O=C(c1cccc2c1OCCO2)Nc1ccc(c(c1)Cl)O
InChI	1/C15H12ClNO4/c16-11-8-9(4-5-12(11)18)17-15(19)10-2-1-3-13-14(10)21-7-6-20-13/h1-5,8,18H,6-7H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H12ClNO4/c16-11-8-9(4-5-12(11)18)17-15(19)10-2-1-3-13-14(10)21-7-6-20-13/h1-5,8,18H,6-7H2,(H,17,19)
AuxInfo	1/1/N:1,2,4,3,5,14,15,6,8,7,12,11,9,10,13,21,16,20,17,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;d7s9;s5;s6d11;s7;;s14;s8s13;d13;s9s14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s20;/rC:;0,-1.0057,0;2.5983,-4.5053,0;.8679,.5078,0;2.6023,-5.5054,0;.8632,-4.5074,0;.8679,-1.5035,0;1.7331,-4.0038,0;1.7358,0,0;1.7371,-1.0057,0;1.7323,-6.0089,0;.8584,-5.5125,0;.8676,-2.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7334,-3.0038,0;.0014,-3.0032,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7364,-7.0089,0;-.0071,-6.0135,0;-.4337,.2487,0;-.4327,-1.2563,0;3.031,-4.2548,0;.8679,1.0078,0;3.036,-5.7542,0;.4306,-4.2566,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.1665,-2.7539,0;2.1705,-7.2572,0;
Duplicates	CHEMBL5190249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190249.sdf