CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00736_t0 (823)

Formula C₁₇H₁₉N₃O₃S

MW 345.42

InChIKey SUBDBMMJDZJVOS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.7654

PSA 96.31

MR 93.6992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.41244

PM7_Total_Energy_ev -3964.16753

PM7_Electronic_Energy_ev -29006.66271

PM7_Dipole_Debye 4.2753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 358.63

PM7_COSMO_Volue_cubic_ang 401.96

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.710885224028795

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

SMILES c1cc(cc2c1[nH]c(n2)S(=O)Cc3c(c(c(cn3)C)OC)C)OC

Canonical_SMILES COc1ccc2c(c1)nc([nH]2)[S@@](=O)Cc1ncc(c(c1C)OC)C

InChI 1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

AuxInfo 1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,8,7,11,10,12,18,20,19,21,22,23,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s3;s1d7;s2d3;s5d6;s6;;s5;s6;;;s11;s4d11;s7d12;s8s12;;s9s15;s10s16;s12s17d21;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,.5079,0;;.868,-1.5037,0;6.7859,-3.1074,0;6.2808,-3.9764,0;4.7808,-3.1046,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;5.2808,-3.9707,0;5.2859,-2.2355,0;3.2858,-.5036,0;6.7771,-4.8446,0;3.0308,-3.1021,0;-1.732,-1.0082,0;3.7783,-4.8323,0;4.7859,-1.3695,0;6.291,-2.2325,0;2.6938,-1.3184,0;2.6938,.311,0;4.7857,.3625,0;-.8653,-1.507,0;4.7783,-4.8352,0;4.2858,-.5035,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2859,-3.1103,0;6.343,-5.0928,0;7.2112,-4.5965,0;7.0252,-5.2787,0;3.0315,-2.6021,0;3.0301,-3.6021,0;2.5308,-3.1014,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;3.7798,-4.3323,0;3.7769,-5.3323,0;3.2783,-4.8309,0;4.3529,-1.6196,0;5.2188,-1.1195,0;2.8483,.7865,0;

Duplicates DB00736_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t0.sdf

Formula	C₁₇H₁₉N₃O₃S
MW	345.42
InChIKey	SUBDBMMJDZJVOS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.7654
PSA	96.31
MR	93.6992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.41244
PM7_Total_Energy_ev	-3964.16753
PM7_Electronic_Energy_ev	-29006.66271
PM7_Dipole_Debye	4.2753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	358.63
PM7_COSMO_Volue_cubic_ang	401.96
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.710885224028795
OPENEYE_Name	5-methoxy-2-[(~{S})-(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1~{H}-benzimidazole
SMILES	c1cc(cc2c1[nH]c(n2)S(=O)Cc3c(c(c(cn3)C)OC)C)OC
Canonical_SMILES	COc1ccc2c(c1)nc([nH]2)[S@@](=O)Cc1ncc(c(c1C)OC)C
InChI	1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
AuxInfo	1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,8,7,11,10,12,18,20,19,21,22,23,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s3;s1d7;s2d3;s5d6;s6;;s5;s6;;;s11;s4d11;s7d12;s8s12;;s9s15;s10s16;s12s17d21;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,.5079,0;;.868,-1.5037,0;6.7859,-3.1074,0;6.2808,-3.9764,0;4.7808,-3.1046,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;5.2808,-3.9707,0;5.2859,-2.2355,0;3.2858,-.5036,0;6.7771,-4.8446,0;3.0308,-3.1021,0;-1.732,-1.0082,0;3.7783,-4.8323,0;4.7859,-1.3695,0;6.291,-2.2325,0;2.6938,-1.3184,0;2.6938,.311,0;4.7857,.3625,0;-.8653,-1.507,0;4.7783,-4.8352,0;4.2858,-.5035,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2859,-3.1103,0;6.343,-5.0928,0;7.2112,-4.5965,0;7.0252,-5.2787,0;3.0315,-2.6021,0;3.0301,-3.6021,0;2.5308,-3.1014,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;3.7798,-4.3323,0;3.7769,-5.3323,0;3.2783,-4.8309,0;4.3529,-1.6196,0;5.2188,-1.1195,0;2.8483,.7865,0;
Duplicates	DB00736_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t0.sdf