CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103578 (3686)

Formula C₁₆H₁₆ClNO₄

MW 321.76

InChIKey DHFIBUKHYSPENF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

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 3.71

logP 4.1319

PSA 68.54

MR 83.7917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.19832

PM7_Total_Energy_ev -3815.54165

PM7_Electronic_Energy_ev -25880.92877

PM7_Dipole_Debye 6.15847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 336.92

PM7_COSMO_Volue_cubic_ang 365.81

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.8262472030468935

OPENEYE_Name isopropyl 2-chloro-5-[(2-methylfuran-3-carbonyl)amino]benzoate

SMILES c1cc(c(cc1NC(=O)c2ccoc2C)C(=O)OC(C)C)Cl

Canonical_SMILES CC(OC(=O)c1cc(ccc1Cl)NC(=O)c1ccoc1C)C

InChI 1/C16H16ClNO4/c1-9(2)22-16(20)13-8-11(4-5-14(13)17)18-15(19)12-6-7-21-10(12)3/h4-9H,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H16ClNO4/c1-9(2)22-16(20)13-8-11(4-5-14(13)17)18-15(19)12-6-7-21-10(12)3/h4-9H,1-3H3,(H,18,19)

AuxInfo 1/1/N:14,15,13,1,2,3,5,4,16,10,8,6,7,9,11,12,22,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;s6;s7;s10;;;s14s15;s8s11;d11;d12;s5s10;s12s16;s9;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:2.7617,-2.4263,0;3.3515,-3.2402,0;;1.3568,-3.4444,0;-.3065,.9518,0;1.0015,0,0;1.9466,-4.2583,0;1.7673,-2.5325,0;2.947,-4.1604,0;1.3133,.9518,0;1.5883,-.8097,0;1.5361,-5.1702,0;2.2648,1.2595,0;.7981,-6.483,0;2.6218,-7.304,0;1.71,-6.8935,0;1.1805,-1.7228,0;2.583,-.7064,0;.5412,-5.2706,0;.5008,1.5426,0;2.1205,-5.9816,0;3.5338,-4.9701,0;2.9649,-1.9695,0;3.8487,-3.1871,0;-.2944,-.4041,0;.8594,-3.4953,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.5929,-6.9389,0;1.0034,-6.027,0;.3422,-6.2777,0;2.8271,-6.8481,0;2.4166,-7.7599,0;3.0778,-7.5093,0;1.5047,-7.3494,0;.6831,-1.7744,0;

Duplicates CHEMBL103578

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103578.sdf

Formula	C₁₆H₁₆ClNO₄
MW	321.76
InChIKey	DHFIBUKHYSPENF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
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	3.71
logP	4.1319
PSA	68.54
MR	83.7917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.19832
PM7_Total_Energy_ev	-3815.54165
PM7_Electronic_Energy_ev	-25880.92877
PM7_Dipole_Debye	6.15847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	336.92
PM7_COSMO_Volue_cubic_ang	365.81
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.8262472030468935
OPENEYE_Name	isopropyl 2-chloro-5-[(2-methylfuran-3-carbonyl)amino]benzoate
SMILES	c1cc(c(cc1NC(=O)c2ccoc2C)C(=O)OC(C)C)Cl
Canonical_SMILES	CC(OC(=O)c1cc(ccc1Cl)NC(=O)c1ccoc1C)C
InChI	1/C16H16ClNO4/c1-9(2)22-16(20)13-8-11(4-5-14(13)17)18-15(19)12-6-7-21-10(12)3/h4-9H,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H16ClNO4/c1-9(2)22-16(20)13-8-11(4-5-14(13)17)18-15(19)12-6-7-21-10(12)3/h4-9H,1-3H3,(H,18,19)
AuxInfo	1/1/N:14,15,13,1,2,3,5,4,16,10,8,6,7,9,11,12,22,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;s6;s7;s10;;;s14s15;s8s11;d11;d12;s5s10;s12s16;s9;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:2.7617,-2.4263,0;3.3515,-3.2402,0;;1.3568,-3.4444,0;-.3065,.9518,0;1.0015,0,0;1.9466,-4.2583,0;1.7673,-2.5325,0;2.947,-4.1604,0;1.3133,.9518,0;1.5883,-.8097,0;1.5361,-5.1702,0;2.2648,1.2595,0;.7981,-6.483,0;2.6218,-7.304,0;1.71,-6.8935,0;1.1805,-1.7228,0;2.583,-.7064,0;.5412,-5.2706,0;.5008,1.5426,0;2.1205,-5.9816,0;3.5338,-4.9701,0;2.9649,-1.9695,0;3.8487,-3.1871,0;-.2944,-.4041,0;.8594,-3.4953,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.5929,-6.9389,0;1.0034,-6.027,0;.3422,-6.2777,0;2.8271,-6.8481,0;2.4166,-7.7599,0;3.0778,-7.5093,0;1.5047,-7.3494,0;.6831,-1.7744,0;
Duplicates	CHEMBL103578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103578.sdf