CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103273_t0 (3375)

Formula C₁₇H₂₀ClNO₂S

MW 337.86

InChIKey CCAIDGVYLWQFSQ-QWOVJGMINA-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 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 5.6744

PSA 73.53

MR 95.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.29201

PM7_Total_Energy_ev -3577.8222

PM7_Electronic_Energy_ev -27517.53613

PM7_Dipole_Debye 4.17564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 332.12

PM7_COSMO_Volue_cubic_ang 407.23

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.0482674025335137

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

SMILES c1cc(c(cc1N=C(c2ccoc2C)S)OCC(C)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1OCC(C)(C)C)/N=C(c1ccoc1C)/S

InChI 1/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)/f/h22H

InChI_3D 1S/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)

AuxInfo 1/1/N:12,13,14,15,1,2,3,5,4,16,10,7,6,9,8,11,17,22,18,19,20,21/E:(2,3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s4;s2d8;d6;s6;s10;;;;;s13s14s15s16;s7w11;s5s10;s8s16;s11;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;/rC:1.3568,-3.4444,0;1.9466,-4.2583,0;;2.7617,-2.4263,0;-.3065,.9518,0;1.0015,0,0;1.7673,-2.5325,0;3.3515,-3.2402,0;2.947,-4.1604,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;6.8592,-5.4782,0;7.078,-4.0811,0;5.462,-5.2594,0;5.6808,-3.8623,0;6.27,-4.6702,0;1.1805,-1.7228,0;.5008,1.5426,0;5.0916,-3.0543,0;2.583,-.7064,0;3.5338,-4.9701,0;.8594,-3.4953,0;1.7414,-4.7143,0;-.2944,-.4041,0;2.9649,-1.9695,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;6.4552,-5.7728,0;7.2632,-5.1836,0;7.1538,-5.8822,0;7.3726,-4.485,0;6.7834,-3.6771,0;7.482,-3.7865,0;5.1674,-4.8554,0;5.7566,-5.6634,0;5.058,-5.554,0;6.0848,-3.5677,0;5.2768,-4.1569,0;2.7869,-.2499,0;

Duplicates CHEMBL103273_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103273_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103273_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103273_t0.sdf

Formula	C₁₇H₂₀ClNO₂S
MW	337.86
InChIKey	CCAIDGVYLWQFSQ-QWOVJGMINA-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	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	5.6744
PSA	73.53
MR	95.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.29201
PM7_Total_Energy_ev	-3577.8222
PM7_Electronic_Energy_ev	-27517.53613
PM7_Dipole_Debye	4.17564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	332.12
PM7_COSMO_Volue_cubic_ang	407.23
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.0482674025335137
OPENEYE_Name	(3~{E})-~{N}-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methyl-furan-3-carboximidothioic acid
SMILES	c1cc(c(cc1N=C(c2ccoc2C)S)OCC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1OCC(C)(C)C)/N=C(c1ccoc1C)/S
InChI	1/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)/f/h22H
InChI_3D	1S/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)
AuxInfo	1/1/N:12,13,14,15,1,2,3,5,4,16,10,7,6,9,8,11,17,22,18,19,20,21/E:(2,3,4)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s4;s2d8;d6;s6;s10;;;;;s13s14s15s16;s7w11;s5s10;s8s16;s11;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;/rC:1.3568,-3.4444,0;1.9466,-4.2583,0;;2.7617,-2.4263,0;-.3065,.9518,0;1.0015,0,0;1.7673,-2.5325,0;3.3515,-3.2402,0;2.947,-4.1604,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;6.8592,-5.4782,0;7.078,-4.0811,0;5.462,-5.2594,0;5.6808,-3.8623,0;6.27,-4.6702,0;1.1805,-1.7228,0;.5008,1.5426,0;5.0916,-3.0543,0;2.583,-.7064,0;3.5338,-4.9701,0;.8594,-3.4953,0;1.7414,-4.7143,0;-.2944,-.4041,0;2.9649,-1.9695,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;6.4552,-5.7728,0;7.2632,-5.1836,0;7.1538,-5.8822,0;7.3726,-4.485,0;6.7834,-3.6771,0;7.482,-3.7865,0;5.1674,-4.8554,0;5.7566,-5.6634,0;5.058,-5.554,0;6.0848,-3.5677,0;5.2768,-4.1569,0;2.7869,-.2499,0;
Duplicates	CHEMBL103273_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103273_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103273_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103273_t0.sdf