CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196849 (2539689)

Formula C₁₈H₂₀Cl₂N₂O₃S

MW 415.33

InChIKey CTLUODHJYALFCV-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 6.5858

PSA 106.67

MR 108.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.43397

PM7_Total_Energy_ev -4451.0514

PM7_Electronic_Energy_ev -33120.96551

PM7_Dipole_Debye 4.38915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 418.92

PM7_COSMO_Volue_cubic_ang 462.29

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.3422224587546565

OPENEYE_Name 5-(2,4-dichlorophenyl)-3-(hexylcarbamoylamino)thiophene-2-carboxylic acid

SMILES c1cc(cc(c1c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC)Cl)Cl

Canonical_SMILES CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1Cl)Cl

InChI 1/C18H20Cl2N2O3S/c1-2-3-4-5-8-21-18(25)22-14-10-15(26-16(14)17(23)24)12-7-6-11(19)9-13(12)20/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,21,22,25)/f/h21-23H

InChI_3D 1S/C18H20Cl2N2O3S/c1-2-3-4-5-8-21-18(25)22-14-10-15(26-16(14)17(23)24)12-7-6-11(19)9-13(12)20/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,21,22,25)

AuxInfo 1/1/N:13,14,15,16,17,2,1,18,4,3,7,5,8,6,9,10,11,12,25,26,20,19,21,23,22,24/E:(23,24)/F:13,14,15,16,17,2,1,18,4,3,7,5,8,6,9,10,11,12,25,26,20,19,23,21,22,24/rA:46nCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s2d4;s4d5;d3s5;d6;s10;;;s13;s14;s15;s16;s17;s6s12;s12s18;d11;d12;s11;s9s10;s7;s8;s1;s2;s3;s4;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:-1.4642,2.2442,0;-2.4154,2.5529,0;;-2.9557,.904,0;-1.2577,1.2604,0;1.0015,0,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.7352,-1.9125,0;6.7405,-2.0159,0;5.7459,-2.1192,0;4.7512,-2.2225,0;3.7566,-2.3258,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.112,2.2006,0;-1.797,-.3933,0;-1.0922,2.5783,0;-2.5181,3.0422,0;-.2944,-.4041,0;-3.3291,.5715,0;7.7868,-2.4099,0;7.6835,-1.4152,0;8.2325,-1.8609,0;6.6889,-1.5185,0;6.7922,-2.5132,0;5.6942,-1.6219,0;5.7975,-2.6165,0;4.6996,-1.7252,0;4.8029,-2.7198,0;3.7049,-1.8285,0;3.8082,-2.8232,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;1.5634,-2.989,0;2.9498,2.3912,0;

Duplicates CHEMBL5196849

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196849.sdf

Formula	C₁₈H₂₀Cl₂N₂O₃S
MW	415.33
InChIKey	CTLUODHJYALFCV-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	6.5858
PSA	106.67
MR	108.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.43397
PM7_Total_Energy_ev	-4451.0514
PM7_Electronic_Energy_ev	-33120.96551
PM7_Dipole_Debye	4.38915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	418.92
PM7_COSMO_Volue_cubic_ang	462.29
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.3422224587546565
OPENEYE_Name	5-(2,4-dichlorophenyl)-3-(hexylcarbamoylamino)thiophene-2-carboxylic acid
SMILES	c1cc(cc(c1c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC)Cl)Cl
Canonical_SMILES	CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1Cl)Cl
InChI	1/C18H20Cl2N2O3S/c1-2-3-4-5-8-21-18(25)22-14-10-15(26-16(14)17(23)24)12-7-6-11(19)9-13(12)20/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,21,22,25)/f/h21-23H
InChI_3D	1S/C18H20Cl2N2O3S/c1-2-3-4-5-8-21-18(25)22-14-10-15(26-16(14)17(23)24)12-7-6-11(19)9-13(12)20/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,21,22,25)
AuxInfo	1/1/N:13,14,15,16,17,2,1,18,4,3,7,5,8,6,9,10,11,12,25,26,20,19,21,23,22,24/E:(23,24)/F:13,14,15,16,17,2,1,18,4,3,7,5,8,6,9,10,11,12,25,26,20,19,23,21,22,24/rA:46nCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s2d4;s4d5;d3s5;d6;s10;;;s13;s14;s15;s16;s17;s6s12;s12s18;d11;d12;s11;s9s10;s7;s8;s1;s2;s3;s4;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:-1.4642,2.2442,0;-2.4154,2.5529,0;;-2.9557,.904,0;-1.2577,1.2604,0;1.0015,0,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.7352,-1.9125,0;6.7405,-2.0159,0;5.7459,-2.1192,0;4.7512,-2.2225,0;3.7566,-2.3258,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.112,2.2006,0;-1.797,-.3933,0;-1.0922,2.5783,0;-2.5181,3.0422,0;-.2944,-.4041,0;-3.3291,.5715,0;7.7868,-2.4099,0;7.6835,-1.4152,0;8.2325,-1.8609,0;6.6889,-1.5185,0;6.7922,-2.5132,0;5.6942,-1.6219,0;5.7975,-2.6165,0;4.6996,-1.7252,0;4.8029,-2.7198,0;3.7049,-1.8285,0;3.8082,-2.8232,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;1.5634,-2.989,0;2.9498,2.3912,0;
Duplicates	CHEMBL5196849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196849.sdf