CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193982_t1 (2536541)

Formula C₁₈H₁₉N₃O₃S

MW 357.43

InChIKey IFLAEEJFSAEFBT-LILDFLRNNA-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 -22.77063

PM7_Total_Energy_ev -4086.68896

PM7_Electronic_Energy_ev -33361.68017

PM7_Dipole_Debye 7.45274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 335.37

PM7_COSMO_Volue_cubic_ang 408.88

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.1189142259414226

OPENEYE_Name ~{N}-[2-(4-ethoxy-1~{H}-benzimidazol-2-yl)phenyl]cyclopropanesulfonamide

SMILES c1ccc(c(c1)c2[nH]c3cccc(c3n2)OCC)NS(=O)(=O)C4CC4

Canonical_SMILES CCOc1cccc2c1nc([nH]2)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/h19H

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;s9s13;s10d13;s11;;;s12s18;s16s21d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s21;/rC:5.7859,-1.3755,0;6.2909,-.5124,0;;4.7859,-1.3755,0;.868,.5079,0;5.7909,.3596,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;4.7858,.3684,0;.868,-1.5037,0;3.2858,-.5036,0;4.5319,4.9109,0;5.4724,5.2505,0;5.297,4.2641,0;-.8652,-3.5027,0;.0011,-3.0032,0;2.6938,.311,0;2.6938,-1.3184,0;3.9151,1.8865,0;3.5531,3.2536,0;5.2822,2.2486,0;.8674,-2.5037,0;4.4176,2.7511,0;6.0347,-1.8092,0;6.7909,-.5145,0;-.4337,.2487,0;4.5353,-1.8082,0;.868,1.0079,0;6.0434,.7912,0;-.4327,-1.2564,0;4.2831,5.3446,0;4.1478,4.5907,0;5.9724,5.2496,0;5.3867,5.7431,0;5.7665,4.0921,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.2983,-3.7525,0;-.2486,-2.5701,0;.2509,-3.4364,0;2.8483,.7865,0;3.4151,1.888,0;

Duplicates CHEMBL5193982_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t1.sdf

Formula	C₁₈H₁₉N₃O₃S
MW	357.43
InChIKey	IFLAEEJFSAEFBT-LILDFLRNNA-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	-22.77063
PM7_Total_Energy_ev	-4086.68896
PM7_Electronic_Energy_ev	-33361.68017
PM7_Dipole_Debye	7.45274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	335.37
PM7_COSMO_Volue_cubic_ang	408.88
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.1189142259414226
OPENEYE_Name	~{N}-[2-(4-ethoxy-1~{H}-benzimidazol-2-yl)phenyl]cyclopropanesulfonamide
SMILES	c1ccc(c(c1)c2[nH]c3cccc(c3n2)OCC)NS(=O)(=O)C4CC4
Canonical_SMILES	CCOc1cccc2c1nc([nH]2)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/h19H
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;s9s13;s10d13;s11;;;s12s18;s16s21d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s21;/rC:5.7859,-1.3755,0;6.2909,-.5124,0;;4.7859,-1.3755,0;.868,.5079,0;5.7909,.3596,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;4.7858,.3684,0;.868,-1.5037,0;3.2858,-.5036,0;4.5319,4.9109,0;5.4724,5.2505,0;5.297,4.2641,0;-.8652,-3.5027,0;.0011,-3.0032,0;2.6938,.311,0;2.6938,-1.3184,0;3.9151,1.8865,0;3.5531,3.2536,0;5.2822,2.2486,0;.8674,-2.5037,0;4.4176,2.7511,0;6.0347,-1.8092,0;6.7909,-.5145,0;-.4337,.2487,0;4.5353,-1.8082,0;.868,1.0079,0;6.0434,.7912,0;-.4327,-1.2564,0;4.2831,5.3446,0;4.1478,4.5907,0;5.9724,5.2496,0;5.3867,5.7431,0;5.7665,4.0921,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.2983,-3.7525,0;-.2486,-2.5701,0;.2509,-3.4364,0;2.8483,.7865,0;3.4151,1.888,0;
Duplicates	CHEMBL5193982_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193982_t1.sdf