CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103164_t0 (3276)

Formula C₁₈H₁₈ClNO₃S

MW 363.86

InChIKey ULFHRTHPVNHZEJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.3489

PSA 90.6

MR 98.7025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.01181

PM7_Total_Energy_ev -3969.11929

PM7_Electronic_Energy_ev -30936.21599

PM7_Dipole_Debye 4.34793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 343.56

PM7_COSMO_Volue_cubic_ang 432.01

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 3.0480101034399807

OPENEYE_Name (3~{E})-~{N}-[4-chloro-3-(cyclopentoxycarbonyl)phenyl]-2-methyl-furan-3-carboximidothioic acid

SMILES c1cc(c(cc1N=C(c2ccoc2C)S)C(=O)OC3CCCC3)Cl

Canonical_SMILES O=C(c1cc(ccc1Cl)/N=C(c1ccoc1C)/S)OC1CCCC1

InChI 1/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)/f/h24H

InChI_3D 1S/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)

AuxInfo 1/1/N:18,13,14,15,16,1,2,3,5,4,10,8,17,6,7,9,11,12,24,19,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;s6;s7;;s13;s13;s14;s15s16;s10;s8w11;d12;s5s10;s12s17;s11;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;/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;2.3477,-8.8898,0;1.3943,-9.197,0;2.3525,-7.8884,0;.8075,-8.3817,0;1.4021,-7.5774,0;2.2648,1.2595,0;1.1805,-1.7228,0;.5412,-5.2706,0;.5008,1.5426,0;2.1205,-5.9816,0;2.583,-.7064,0;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;2.4501,-9.3792,0;2.8452,-8.8395,0;.9604,-9.4453,0;1.5963,-9.6544,0;2.8496,-7.9426,0;2.4579,-7.3997,0;.4383,-8.0446,0;.4341,-8.7142,0;.9706,-7.3247,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.7869,-.2499,0;

Duplicates CHEMBL103164_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103164_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103164_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103164_t0.sdf

Formula	C₁₈H₁₈ClNO₃S
MW	363.86
InChIKey	ULFHRTHPVNHZEJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.3489
PSA	90.6
MR	98.7025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.01181
PM7_Total_Energy_ev	-3969.11929
PM7_Electronic_Energy_ev	-30936.21599
PM7_Dipole_Debye	4.34793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	343.56
PM7_COSMO_Volue_cubic_ang	432.01
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	3.0480101034399807
OPENEYE_Name	(3~{E})-~{N}-[4-chloro-3-(cyclopentoxycarbonyl)phenyl]-2-methyl-furan-3-carboximidothioic acid
SMILES	c1cc(c(cc1N=C(c2ccoc2C)S)C(=O)OC3CCCC3)Cl
Canonical_SMILES	O=C(c1cc(ccc1Cl)/N=C(c1ccoc1C)/S)OC1CCCC1
InChI	1/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)/f/h24H
InChI_3D	1S/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)
AuxInfo	1/1/N:18,13,14,15,16,1,2,3,5,4,10,8,17,6,7,9,11,12,24,19,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;s6;s7;;s13;s13;s14;s15s16;s10;s8w11;d12;s5s10;s12s17;s11;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;/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;2.3477,-8.8898,0;1.3943,-9.197,0;2.3525,-7.8884,0;.8075,-8.3817,0;1.4021,-7.5774,0;2.2648,1.2595,0;1.1805,-1.7228,0;.5412,-5.2706,0;.5008,1.5426,0;2.1205,-5.9816,0;2.583,-.7064,0;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;2.4501,-9.3792,0;2.8452,-8.8395,0;.9604,-9.4453,0;1.5963,-9.6544,0;2.8496,-7.9426,0;2.4579,-7.3997,0;.4383,-8.0446,0;.4341,-8.7142,0;.9706,-7.3247,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.7869,-.2499,0;
Duplicates	CHEMBL103164_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103164_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103164_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103164_t0.sdf