CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193982_t0 (2536540)

Formula C₁₈H₁₉N₃O₃S

MW 357.43

InChIKey IFLAEEJFSAEFBT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

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 3.54

logP 4.6865

PSA 92.46

MR 98.5984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.89373

PM7_Total_Energy_ev -4086.55647

PM7_Electronic_Energy_ev -32369.49394

PM7_Dipole_Debye 10.46737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 349.12

PM7_COSMO_Volue_cubic_ang 409.34

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.107059371807967

OPENEYE_Name ~{N}-[2-(7-ethoxy-1~{H}-benzimidazol-2-yl)phenyl]cyclopropanesulfonamide

SMILES c1ccc(c(c1)c2nc3cccc(c3[nH]2)OCC)NS(=O)(=O)C4CC4

Canonical_SMILES CCOc1cccc2c1[nH]c(n2)c1ccccc1NS(=O)(=O)C1CC1

InChI 1/C18H19N3O3S/c1-2-24-16-9-5-8-15-17(16)20-18(19-15)13-6-3-4-7-14(13)21-25(22,23)12-10-11-12/h3-9,12,21H,2,10-11H2,1H3,(H,19,20)/f/h20H

InChI_3D 1S/C18H19N3O3S/c1-2-24-16-9-5-8-15-17(16)20-18(19-15)13-6-3-4-7-14(13)21-25(22,23)12-10-11-12/h3-9,12,21H,2,10-11H2,1H3,(H,19,20)

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,14,15,16,8,11,9,12,10,13,19,20,21,22,23,24,25/E:(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d9;d6s8;d7s10;s8;;s14;s14s15;;s17;s9d13;s10s13;s11;;;s12s18;s16s21d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;/rC:5.7858,1.3744,0;6.2909,.5113,0;;4.7858,1.3743,0;.868,-.4979,0;5.791,-.3607,0;0,1.0058,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3697,0;.868,1.5137,0;3.2858,.5022,0;4.5325,-4.9121,0;5.4731,-5.2517,0;5.2976,-4.2653,0;2.6001,3.5137,0;1.734,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9154,-1.8878,0;3.5535,-3.255,0;5.2825,-2.2498,0;.868,2.5137,0;4.418,-2.7524,0;6.0345,1.8082,0;6.7909,.5136,0;-.4327,-.2506,0;4.5351,1.8069,0;.8677,-.9979,0;6.0435,-.7922,0;-.4337,1.2545,0;4.2838,-5.3459,0;4.1484,-4.592,0;5.9731,-5.2507,0;5.3874,-5.7443,0;5.767,-4.0932,0;2.8501,3.0807,0;2.3501,3.9467,0;3.0331,3.7637,0;1.484,3.4467,0;1.984,2.5807,0;2.8483,1.7923,0;3.4154,-1.8893,0;

Duplicates CHEMBL5193982_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t0.sdf

Formula	C₁₈H₁₉N₃O₃S
MW	357.43
InChIKey	IFLAEEJFSAEFBT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
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	3.54
logP	4.6865
PSA	92.46
MR	98.5984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.89373
PM7_Total_Energy_ev	-4086.55647
PM7_Electronic_Energy_ev	-32369.49394
PM7_Dipole_Debye	10.46737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	349.12
PM7_COSMO_Volue_cubic_ang	409.34
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.107059371807967
OPENEYE_Name	~{N}-[2-(7-ethoxy-1~{H}-benzimidazol-2-yl)phenyl]cyclopropanesulfonamide
SMILES	c1ccc(c(c1)c2nc3cccc(c3[nH]2)OCC)NS(=O)(=O)C4CC4
Canonical_SMILES	CCOc1cccc2c1[nH]c(n2)c1ccccc1NS(=O)(=O)C1CC1
InChI	1/C18H19N3O3S/c1-2-24-16-9-5-8-15-17(16)20-18(19-15)13-6-3-4-7-14(13)21-25(22,23)12-10-11-12/h3-9,12,21H,2,10-11H2,1H3,(H,19,20)/f/h20H
InChI_3D	1S/C18H19N3O3S/c1-2-24-16-9-5-8-15-17(16)20-18(19-15)13-6-3-4-7-14(13)21-25(22,23)12-10-11-12/h3-9,12,21H,2,10-11H2,1H3,(H,19,20)
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,14,15,16,8,11,9,12,10,13,19,20,21,22,23,24,25/E:(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d9;d6s8;d7s10;s8;;s14;s14s15;;s17;s9d13;s10s13;s11;;;s12s18;s16s21d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;/rC:5.7858,1.3744,0;6.2909,.5113,0;;4.7858,1.3743,0;.868,-.4979,0;5.791,-.3607,0;0,1.0058,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3697,0;.868,1.5137,0;3.2858,.5022,0;4.5325,-4.9121,0;5.4731,-5.2517,0;5.2976,-4.2653,0;2.6001,3.5137,0;1.734,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9154,-1.8878,0;3.5535,-3.255,0;5.2825,-2.2498,0;.868,2.5137,0;4.418,-2.7524,0;6.0345,1.8082,0;6.7909,.5136,0;-.4327,-.2506,0;4.5351,1.8069,0;.8677,-.9979,0;6.0435,-.7922,0;-.4337,1.2545,0;4.2838,-5.3459,0;4.1484,-4.592,0;5.9731,-5.2507,0;5.3874,-5.7443,0;5.767,-4.0932,0;2.8501,3.0807,0;2.3501,3.9467,0;3.0331,3.7637,0;1.484,3.4467,0;1.984,2.5807,0;2.8483,1.7923,0;3.4154,-1.8893,0;
Duplicates	CHEMBL5193982_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t0.sdf