CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185346 (2527125)

Formula C₁₆H₁₅Cl₂NO₃S

MW 372.27

InChIKey QXKMNSSWHBHZRB-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.6218

PSA 94.64

MR 95.468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.20623

PM7_Total_Energy_ev -3951.06012

PM7_Electronic_Energy_ev -28406.94432

PM7_Dipole_Debye 2.88965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 355.56

PM7_COSMO_Volue_cubic_ang 410.11

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 3.559107856191744

OPENEYE_Name 4-(3,4-dichlorophenyl)-3-(pentanoylamino)thiophene-2-carboxylic acid

SMILES c1cc(c(cc1c2csc(c2NC(=O)CCCC)C(=O)O)Cl)Cl

Canonical_SMILES CCCCC(=O)Nc1c(scc1c1ccc(c(c1)Cl)Cl)C(=O)O

InChI 1/C16H15Cl2NO3S/c1-2-3-4-13(20)19-14-10(8-23-15(14)16(21)22)9-5-6-11(17)12(18)7-9/h5-8H,2-4H2,1H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C16H15Cl2NO3S/c1-2-3-4-13(20)19-14-10(8-23-15(14)16(21)22)9-5-6-11(17)12(18)7-9/h5-8H,2-4H2,1H3,(H,19,20)(H,21,22)

AuxInfo 1/1/N:13,15,16,14,1,2,3,4,5,6,8,9,12,7,10,11,22,23,17,19,18,20,21/E:(21,22)/F:13,15,16,14,1,2,3,4,5,6,8,9,12,7,10,11,22,23,17,19,20,18,21/rA:38nCCCCCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;s6;s2;s3d8;d7;s10;;;s12;s13;s14s15;s7s12;d11;d12;s11;s4s10;s8;s9;s1;s2;s3;s4;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.3065,.9518,0;-.5888,-.8082,0;;1.0015,0,0;-1.7697,-2.4288,0;-2.184,-1.5131,0;1.3133,.9518,0;2.2648,1.2595,0;3.0231,-1.3137,0;5.3703,-4.5526,0;3.6099,-2.1234,0;4.7835,-3.7429,0;4.1967,-2.9331,0;2.0284,-1.417,0;3.007,.5893,0;3.4309,-.4006,0;2.4741,2.2373,0;.5008,1.5426,0;-2.355,-3.2397,0;-3.1786,-1.4087,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.246,0;-.7821,1.1061,0;4.9654,-4.846,0;5.7752,-4.2592,0;5.6637,-4.9575,0;3.205,-2.4168,0;4.0147,-1.83,0;5.1884,-3.4495,0;4.3786,-4.0363,0;3.7918,-3.2265,0;4.6015,-2.6397,0;1.8245,-1.8735,0;2.9498,2.3912,0;

Duplicates CHEMBL5185346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185346.sdf

Formula	C₁₆H₁₅Cl₂NO₃S
MW	372.27
InChIKey	QXKMNSSWHBHZRB-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.6218
PSA	94.64
MR	95.468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.20623
PM7_Total_Energy_ev	-3951.06012
PM7_Electronic_Energy_ev	-28406.94432
PM7_Dipole_Debye	2.88965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	355.56
PM7_COSMO_Volue_cubic_ang	410.11
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	3.559107856191744
OPENEYE_Name	4-(3,4-dichlorophenyl)-3-(pentanoylamino)thiophene-2-carboxylic acid
SMILES	c1cc(c(cc1c2csc(c2NC(=O)CCCC)C(=O)O)Cl)Cl
Canonical_SMILES	CCCCC(=O)Nc1c(scc1c1ccc(c(c1)Cl)Cl)C(=O)O
InChI	1/C16H15Cl2NO3S/c1-2-3-4-13(20)19-14-10(8-23-15(14)16(21)22)9-5-6-11(17)12(18)7-9/h5-8H,2-4H2,1H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C16H15Cl2NO3S/c1-2-3-4-13(20)19-14-10(8-23-15(14)16(21)22)9-5-6-11(17)12(18)7-9/h5-8H,2-4H2,1H3,(H,19,20)(H,21,22)
AuxInfo	1/1/N:13,15,16,14,1,2,3,4,5,6,8,9,12,7,10,11,22,23,17,19,18,20,21/E:(21,22)/F:13,15,16,14,1,2,3,4,5,6,8,9,12,7,10,11,22,23,17,19,20,18,21/rA:38nCCCCCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;s6;s2;s3d8;d7;s10;;;s12;s13;s14s15;s7s12;d11;d12;s11;s4s10;s8;s9;s1;s2;s3;s4;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.3065,.9518,0;-.5888,-.8082,0;;1.0015,0,0;-1.7697,-2.4288,0;-2.184,-1.5131,0;1.3133,.9518,0;2.2648,1.2595,0;3.0231,-1.3137,0;5.3703,-4.5526,0;3.6099,-2.1234,0;4.7835,-3.7429,0;4.1967,-2.9331,0;2.0284,-1.417,0;3.007,.5893,0;3.4309,-.4006,0;2.4741,2.2373,0;.5008,1.5426,0;-2.355,-3.2397,0;-3.1786,-1.4087,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.246,0;-.7821,1.1061,0;4.9654,-4.846,0;5.7752,-4.2592,0;5.6637,-4.9575,0;3.205,-2.4168,0;4.0147,-1.83,0;5.1884,-3.4495,0;4.3786,-4.0363,0;3.7918,-3.2265,0;4.6015,-2.6397,0;1.8245,-1.8735,0;2.9498,2.3912,0;
Duplicates	CHEMBL5185346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185346.sdf