CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199421 (2542382)

Formula C₁₉H₁₈ClF₂N₃O₃S

MW 441.88

InChIKey SISMTZPTXVLGKY-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.9203

PSA 88.58

MR 105.772

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.66905

PM7_Total_Energy_ev -5395.37528

PM7_Electronic_Energy_ev -44014.31257

PM7_Dipole_Debye 6.5778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 365.84

PM7_COSMO_Volue_cubic_ang 481.73

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 3.2697748030952054

OPENEYE_Name ~{N}-[2-[(5-chloro-2,4-difluoro-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3cc(c(cc3F)F)Cl

Canonical_SMILES O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1cc(Cl)c(cc1F)F

InChI 1/C19H18ClF2N3O3S/c20-14-11-18(16(22)12-15(14)21)29(27,28)24-8-7-23-19(26)6-10-25-9-5-13-3-1-2-4-17(13)25/h1-5,9,11-12,24H,6-8,10H2,(H,23,26)/f/h23H

InChI_3D 1S/C19H18ClF2N3O3S/c20-14-11-18(16(22)12-15(14)21)29(27,28)24-8-7-23-19(26)6-10-25-9-5-13-3-1-2-4-17(13)25/h1-5,9,11-12,24H,6-8,10H2,(H,23,26)

AuxInfo 1/1/N:1,2,3,4,5,16,18,19,8,17,7,6,9,14,12,11,10,13,15,29,27,26,21,22,20,23,24,25,28/E:(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOFFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3s5;d4s9;d6;s6;d7s11;s7d12;;s15;s16;;s18;s8s10s17;s15s18;s19;d15;;;s11;s12;s13s22d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;.8896,9.7864,0;2.8496,10.2091,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;1.5619,9.0462,0;1.1988,10.7429,0;2.5404,9.2527,0;2.1804,10.9591,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;3.2607,5.8643,0;3.5697,6.8153,0;2.6938,1.3169,0;2.9517,4.9132,0;3.8787,7.7664,0;4.599,4.378,0;3.9527,9.1787,0;2.4664,7.8404,0;1.2543,8.0947,0;.5264,11.483,0;3.2096,8.5095,0;2.488,11.9106,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;.4008,9.681,0;3.3389,10.3124,0;3.7858,.5023,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7362,5.7098,0;2.7852,6.0188,0;3.0942,6.9698,0;4.0452,6.6608,0;2.4626,4.8093,0;4.3678,7.8704,0;

Duplicates CHEMBL5199421

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199421.sdf

Formula	C₁₉H₁₈ClF₂N₃O₃S
MW	441.88
InChIKey	SISMTZPTXVLGKY-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.9203
PSA	88.58
MR	105.772
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.66905
PM7_Total_Energy_ev	-5395.37528
PM7_Electronic_Energy_ev	-44014.31257
PM7_Dipole_Debye	6.5778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	365.84
PM7_COSMO_Volue_cubic_ang	481.73
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	3.2697748030952054
OPENEYE_Name	~{N}-[2-[(5-chloro-2,4-difluoro-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3cc(c(cc3F)F)Cl
Canonical_SMILES	O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1cc(Cl)c(cc1F)F
InChI	1/C19H18ClF2N3O3S/c20-14-11-18(16(22)12-15(14)21)29(27,28)24-8-7-23-19(26)6-10-25-9-5-13-3-1-2-4-17(13)25/h1-5,9,11-12,24H,6-8,10H2,(H,23,26)/f/h23H
InChI_3D	1S/C19H18ClF2N3O3S/c20-14-11-18(16(22)12-15(14)21)29(27,28)24-8-7-23-19(26)6-10-25-9-5-13-3-1-2-4-17(13)25/h1-5,9,11-12,24H,6-8,10H2,(H,23,26)
AuxInfo	1/1/N:1,2,3,4,5,16,18,19,8,17,7,6,9,14,12,11,10,13,15,29,27,26,21,22,20,23,24,25,28/E:(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOFFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3s5;d4s9;d6;s6;d7s11;s7d12;;s15;s16;;s18;s8s10s17;s15s18;s19;d15;;;s11;s12;s13s22d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;.8896,9.7864,0;2.8496,10.2091,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;1.5619,9.0462,0;1.1988,10.7429,0;2.5404,9.2527,0;2.1804,10.9591,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;3.2607,5.8643,0;3.5697,6.8153,0;2.6938,1.3169,0;2.9517,4.9132,0;3.8787,7.7664,0;4.599,4.378,0;3.9527,9.1787,0;2.4664,7.8404,0;1.2543,8.0947,0;.5264,11.483,0;3.2096,8.5095,0;2.488,11.9106,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;.4008,9.681,0;3.3389,10.3124,0;3.7858,.5023,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7362,5.7098,0;2.7852,6.0188,0;3.0942,6.9698,0;4.0452,6.6608,0;2.4626,4.8093,0;4.3678,7.8704,0;
Duplicates	CHEMBL5199421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199421.sdf