CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188255 (102605)

Formula C₁₇H₁₉N₃O₂S

MW 329.42

InChIKey XURCIPRUUASYLR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.8842

PSA 85.33

MR 93.0127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.17548

PM7_Total_Energy_ev -3669.409

PM7_Electronic_Energy_ev -26325.24855

PM7_Dipole_Debye 2.4335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 352.38

PM7_COSMO_Volue_cubic_ang 385.49

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.455107535472325

OPENEYE_Name 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfanyl]-1~{H}-benzimidazole

SMILES c1cc(cc2c1nc([nH]2)SCc3c(c(c(cn3)C)OC)C)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c(n2)SCc1ncc(c(c1C)OC)C

InChI 1/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H

InChI_3D 1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

AuxInfo 1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,7,8,11,10,12,18,19,20,21,22,23/F:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3d7;s2d3;s5d6;s6;;s5;s6;;;s11;s4d11;s7d12;s8s12;s9s15;s10s16;s12s17;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4979,0;;.868,1.5137,0;6.0407,3.9694,0;7.0459,3.9665,0;7.0409,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.5409,3.0976,0;6.0357,2.2344,0;3.2858,.5022,0;7.5497,4.8303,0;7.9137,.7147,0;-1.732,1.0008,0;9.0384,2.2272,0;5.5357,1.3684,0;5.5305,3.1034,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;8.5409,3.0947,0;5.0358,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.7933,4.4039,0;7.9816,4.5785,0;7.1177,5.0822,0;7.8015,5.2623,0;7.4803,.4653,0;8.3471,.9641,0;8.1631,.2813,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;8.6047,1.9785,0;9.2871,1.7935,0;9.4721,2.4759,0;5.9688,1.1184,0;5.1027,1.6183,0;2.8483,1.7923,0;

Duplicates ChEBI188255

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188255.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188255.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188255.sdf

Formula	C₁₇H₁₉N₃O₂S
MW	329.42
InChIKey	XURCIPRUUASYLR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.8842
PSA	85.33
MR	93.0127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.17548
PM7_Total_Energy_ev	-3669.409
PM7_Electronic_Energy_ev	-26325.24855
PM7_Dipole_Debye	2.4335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	352.38
PM7_COSMO_Volue_cubic_ang	385.49
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.455107535472325
OPENEYE_Name	6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfanyl]-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)SCc3c(c(c(cn3)C)OC)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c(n2)SCc1ncc(c(c1C)OC)C
InChI	1/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H
InChI_3D	1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
AuxInfo	1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,7,8,11,10,12,18,19,20,21,22,23/F:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3d7;s2d3;s5d6;s6;;s5;s6;;;s11;s4d11;s7d12;s8s12;s9s15;s10s16;s12s17;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4979,0;;.868,1.5137,0;6.0407,3.9694,0;7.0459,3.9665,0;7.0409,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.5409,3.0976,0;6.0357,2.2344,0;3.2858,.5022,0;7.5497,4.8303,0;7.9137,.7147,0;-1.732,1.0008,0;9.0384,2.2272,0;5.5357,1.3684,0;5.5305,3.1034,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;8.5409,3.0947,0;5.0358,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.7933,4.4039,0;7.9816,4.5785,0;7.1177,5.0822,0;7.8015,5.2623,0;7.4803,.4653,0;8.3471,.9641,0;8.1631,.2813,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;8.6047,1.9785,0;9.2871,1.7935,0;9.4721,2.4759,0;5.9688,1.1184,0;5.1027,1.6183,0;2.8483,1.7923,0;
Duplicates	ChEBI188255
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188255.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188255.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188255.sdf