CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103736 (3845)

Formula C₁₇H₂₀ClNO₃

MW 321.8

InChIKey IRWWPMAJFGDAIF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.8818

PSA 51.47

MR 88.2152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.57276

PM7_Total_Energy_ev -3697.05623

PM7_Electronic_Energy_ev -26241.90354

PM7_Dipole_Debye 4.42257

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 353.25

PM7_COSMO_Volue_cubic_ang 383.17

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.4676599657574685

OPENEYE_Name ~{N}-[3-(~{tert}-butoxymethyl)-4-chloro-phenyl]-2-methyl-furan-3-carboxamide

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

Canonical_SMILES Clc1ccc(cc1COC(C)(C)C)NC(=O)c1ccoc1C

InChI 1/C17H20ClNO3/c1-11-14(7-8-21-11)16(20)19-13-5-6-15(18)12(9-13)10-22-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H20ClNO3/c1-11-14(7-8-21-11)16(20)19-13-5-6-15(18)12(9-13)10-22-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)

AuxInfo 1/1/N:12,13,14,15,1,2,3,5,4,16,10,7,8,6,9,11,17,22,18,19,20,21/E:(2,3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;s6;s10;;;;s7;s13s14s15;s8s11;d11;s5s10;s16s17;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/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;2.2648,1.2595,0;.3045,-7.9057,0;-.1968,-6.5833,0;1.6269,-7.4044,0;1.5361,-5.1702,0;.715,-6.9939,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;1.1256,-6.082,0;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;.7604,-8.111,0;-.1514,-7.7005,0;.0992,-8.3616,0;-.4021,-7.0393,0;.0085,-6.1274,0;-.6527,-6.3781,0;1.8322,-6.9485,0;1.4216,-7.8603,0;2.0828,-7.6097,0;1.992,-5.3754,0;1.0802,-4.9649,0;.6831,-1.7744,0;

Duplicates CHEMBL103736

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103736.sdf

Formula	C₁₇H₂₀ClNO₃
MW	321.8
InChIKey	IRWWPMAJFGDAIF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.8818
PSA	51.47
MR	88.2152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.57276
PM7_Total_Energy_ev	-3697.05623
PM7_Electronic_Energy_ev	-26241.90354
PM7_Dipole_Debye	4.42257
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	353.25
PM7_COSMO_Volue_cubic_ang	383.17
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.4676599657574685
OPENEYE_Name	~{N}-[3-(~{tert}-butoxymethyl)-4-chloro-phenyl]-2-methyl-furan-3-carboxamide
SMILES	c1cc(c(cc1NC(=O)c2ccoc2C)COC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1COC(C)(C)C)NC(=O)c1ccoc1C
InChI	1/C17H20ClNO3/c1-11-14(7-8-21-11)16(20)19-13-5-6-15(18)12(9-13)10-22-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H20ClNO3/c1-11-14(7-8-21-11)16(20)19-13-5-6-15(18)12(9-13)10-22-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
AuxInfo	1/1/N:12,13,14,15,1,2,3,5,4,16,10,7,8,6,9,11,17,22,18,19,20,21/E:(2,3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;s6;s10;;;;s7;s13s14s15;s8s11;d11;s5s10;s16s17;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/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;2.2648,1.2595,0;.3045,-7.9057,0;-.1968,-6.5833,0;1.6269,-7.4044,0;1.5361,-5.1702,0;.715,-6.9939,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;1.1256,-6.082,0;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;.7604,-8.111,0;-.1514,-7.7005,0;.0992,-8.3616,0;-.4021,-7.0393,0;.0085,-6.1274,0;-.6527,-6.3781,0;1.8322,-6.9485,0;1.4216,-7.8603,0;2.0828,-7.6097,0;1.992,-5.3754,0;1.0802,-4.9649,0;.6831,-1.7744,0;
Duplicates	CHEMBL103736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103736.sdf