CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196741 (2539563)

Formula C₁₉H₂₀Cl₂N₂O₂S

MW 411.35

InChIKey MUFKXHFHZIDFIK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 6.5

logP 5.6339

PSA 78.93

MR 108.665

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.14614

PM7_Total_Energy_ev -4276.45399

PM7_Electronic_Energy_ev -30041.56061

PM7_Dipole_Debye 7.40684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 426.07

PM7_COSMO_Volue_cubic_ang 459.54

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.8459406139909413

OPENEYE_Name 4-(2,4-dichlorophenoxy)-~{N}-[(~{E})-4,5,6,7-tetrahydrobenzothiophen-2-ylmethyleneamino]butanamide

SMILES c1cc(cc(c1OCCCC(=O)NN=Cc2cc3c(s2)CCCC3)Cl)Cl

Canonical_SMILES O=C(N/N=C/c1cc2c(s1)CCCC2)CCCOc1ccc(cc1Cl)Cl

InChI 1/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)11-14)25-9-3-6-19(24)23-22-12-15-10-13-4-1-2-5-18(13)26-15/h7-8,10-12H,1-6,9H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)11-14)25-9-3-6-19(24)23-22-12-15-10-13-4-1-2-5-18(13)26-15/h7-8,10-12H,1-6,9H2,(H,23,24)/b22-12+

AuxInfo 1/1/N:15,16,18,13,14,17,2,1,19,3,4,11,5,7,9,8,6,10,12,25,26,20,21,22,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1;s2d4;s4d6;d3;d5;s9;;s5;s10;s13;s14s15;s12;s17;s18;w11;s12s20;d12;s6s19;s9s10;s7;s8;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:10.2806,.4997,0;10.7807,-.3664,0;2.6938,-.3125,0;12.2858,.4969,0;1.736,-.0012,0;10.7857,1.3688,0;11.7807,-.3722,0;11.7909,1.3718,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;6.2857,2.2345,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;7.2857,2.2346,0;8.2857,2.2346,0;9.2857,2.2347,0;4.7857,1.3684,0;5.7857,1.3685,0;5.7856,3.1005,0;10.2857,2.2348,0;2.6938,1.3169,0;12.2769,-1.2403,0;12.2934,2.2364,0;9.7806,.5004,0;10.5294,-.7986,0;2.8483,-.788,0;12.7858,.494,0;4.5358,.0694,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.2857,2.7346,0;7.2857,1.7346,0;8.2857,2.7346,0;8.2857,1.7346,0;9.2857,2.7347,0;9.2857,1.7347,0;6.0358,.9355,0;

Duplicates CHEMBL5196741

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196741.sdf

Formula	C₁₉H₂₀Cl₂N₂O₂S
MW	411.35
InChIKey	MUFKXHFHZIDFIK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	6.5
logP	5.6339
PSA	78.93
MR	108.665
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.14614
PM7_Total_Energy_ev	-4276.45399
PM7_Electronic_Energy_ev	-30041.56061
PM7_Dipole_Debye	7.40684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	426.07
PM7_COSMO_Volue_cubic_ang	459.54
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.8459406139909413
OPENEYE_Name	4-(2,4-dichlorophenoxy)-~{N}-[(~{E})-4,5,6,7-tetrahydrobenzothiophen-2-ylmethyleneamino]butanamide
SMILES	c1cc(cc(c1OCCCC(=O)NN=Cc2cc3c(s2)CCCC3)Cl)Cl
Canonical_SMILES	O=C(N/N=C/c1cc2c(s1)CCCC2)CCCOc1ccc(cc1Cl)Cl
InChI	1/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)11-14)25-9-3-6-19(24)23-22-12-15-10-13-4-1-2-5-18(13)26-15/h7-8,10-12H,1-6,9H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)11-14)25-9-3-6-19(24)23-22-12-15-10-13-4-1-2-5-18(13)26-15/h7-8,10-12H,1-6,9H2,(H,23,24)/b22-12+
AuxInfo	1/1/N:15,16,18,13,14,17,2,1,19,3,4,11,5,7,9,8,6,10,12,25,26,20,21,22,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1;s2d4;s4d6;d3;d5;s9;;s5;s10;s13;s14s15;s12;s17;s18;w11;s12s20;d12;s6s19;s9s10;s7;s8;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:10.2806,.4997,0;10.7807,-.3664,0;2.6938,-.3125,0;12.2858,.4969,0;1.736,-.0012,0;10.7857,1.3688,0;11.7807,-.3722,0;11.7909,1.3718,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;6.2857,2.2345,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;7.2857,2.2346,0;8.2857,2.2346,0;9.2857,2.2347,0;4.7857,1.3684,0;5.7857,1.3685,0;5.7856,3.1005,0;10.2857,2.2348,0;2.6938,1.3169,0;12.2769,-1.2403,0;12.2934,2.2364,0;9.7806,.5004,0;10.5294,-.7986,0;2.8483,-.788,0;12.7858,.494,0;4.5358,.0694,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.2857,2.7346,0;7.2857,1.7346,0;8.2857,2.7346,0;8.2857,1.7346,0;9.2857,2.7347,0;9.2857,1.7347,0;6.0358,.9355,0;
Duplicates	CHEMBL5196741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196741.sdf