CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00338_s0_p7 (317)

Formula C₁₇H₂₀N₃O₃S

MW 346.42

InChIKey NYYJWUXPLUOCNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.9378

PSA 92.35

MR 98.4955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.60686

PM7_Total_Energy_ev -3940.1388

PM7_Electronic_Energy_ev -28481.20563

PM7_Dipole_Debye 9.88612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.315

PM7_LUMO_Energy_ev -7.642

PM7_COSMO_Area_square_ang 356.28

PM7_COSMO_Volue_cubic_ang 393.97

PM7_Electron_Affinity_ev 7.642

PM7_Ionization_Energy_ev 12.315

PM7_Energy_Gap_ev 4.673

PM7_Global_Hardness_ev 2.3365

PM7_Global_Softness_ev 0.4279905842071474

PM7_Chemical_Potential_ev -9.9785

PM7_Electronigativity_ev 9.9785

PM7_Back_Donation_Energy_ev -0.584125

PM7_Electrophilicity_ev 21.30761015407661

OPENEYE_Name 5-methoxy-2-[(~{S})-(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]benzimidazol-2-ylium

SMILES c1c(c(c(c(n1)CS(=O)[C+]2N=c3ccc(cc3=N2)OC)C)OC)C

Canonical_SMILES COc1ccc2=N[C@H](N=c2c1)[S@@](=O)Cc1ncc(c(c1C)OC)C

InChI 1/C17H18N3O3S/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/q+1

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/h5-8,17H,9H2,1-4H3/t17-,24+/m1/s1

AuxInfo 1/0/N:13,14,16,15,6,7,8,1,17,2,3,9,10,11,5,4,12,18,19,20,21,23,22,24/CRV:17+1/rA:42cCCCCCCCCCCCC+CCCCCNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;d6;;s6d8;s7;s8s10;;s2;s3;;;s5;s1d5;d10s12;d11s12;;s4s15;s9s16;s12s17d21;s1;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:6.7859,-3.1074,0;6.2808,-3.9764,0;4.7808,-3.1046,0;5.2808,-3.9707,0;5.2859,-2.2355,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.7771,-4.8446,0;3.0308,-3.1021,0;3.7783,-4.8323,0;-.8639,-2.507,0;4.7859,-1.3695,0;6.291,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;4.7783,-4.8352,0;-.8653,-1.507,0;4.2858,-.5035,0;7.2859,-3.1103,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.343,-5.0928,0;7.2112,-4.5965,0;7.0252,-5.2787,0;3.0301,-3.6021,0;3.0315,-2.6021,0;2.5308,-3.1014,0;3.7798,-4.3323,0;3.7769,-5.3323,0;3.2783,-4.8309,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;5.2188,-1.1195,0;4.3529,-1.6196,0;

Duplicates DB00338_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00338_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00338_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00338_s0_p7.sdf

Formula	C₁₇H₂₀N₃O₃S
MW	346.42
InChIKey	NYYJWUXPLUOCNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.9378
PSA	92.35
MR	98.4955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.60686
PM7_Total_Energy_ev	-3940.1388
PM7_Electronic_Energy_ev	-28481.20563
PM7_Dipole_Debye	9.88612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.315
PM7_LUMO_Energy_ev	-7.642
PM7_COSMO_Area_square_ang	356.28
PM7_COSMO_Volue_cubic_ang	393.97
PM7_Electron_Affinity_ev	7.642
PM7_Ionization_Energy_ev	12.315
PM7_Energy_Gap_ev	4.673
PM7_Global_Hardness_ev	2.3365
PM7_Global_Softness_ev	0.4279905842071474
PM7_Chemical_Potential_ev	-9.9785
PM7_Electronigativity_ev	9.9785
PM7_Back_Donation_Energy_ev	-0.584125
PM7_Electrophilicity_ev	21.30761015407661
OPENEYE_Name	5-methoxy-2-[(~{S})-(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]benzimidazol-2-ylium
SMILES	c1c(c(c(c(n1)CS(=O)[C+]2N=c3ccc(cc3=N2)OC)C)OC)C
Canonical_SMILES	COc1ccc2=N[C@H](N=c2c1)[S@@](=O)Cc1ncc(c(c1C)OC)C
InChI	1/C17H18N3O3S/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/q+1
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/h5-8,17H,9H2,1-4H3/t17-,24+/m1/s1
AuxInfo	1/0/N:13,14,16,15,6,7,8,1,17,2,3,9,10,11,5,4,12,18,19,20,21,23,22,24/CRV:17+1/rA:42cCCCCCCCCCCCC+CCCCCNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;d6;;s6d8;s7;s8s10;;s2;s3;;;s5;s1d5;d10s12;d11s12;;s4s15;s9s16;s12s17d21;s1;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:6.7859,-3.1074,0;6.2808,-3.9764,0;4.7808,-3.1046,0;5.2808,-3.9707,0;5.2859,-2.2355,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.7771,-4.8446,0;3.0308,-3.1021,0;3.7783,-4.8323,0;-.8639,-2.507,0;4.7859,-1.3695,0;6.291,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;4.7783,-4.8352,0;-.8653,-1.507,0;4.2858,-.5035,0;7.2859,-3.1103,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.343,-5.0928,0;7.2112,-4.5965,0;7.0252,-5.2787,0;3.0301,-3.6021,0;3.0315,-2.6021,0;2.5308,-3.1014,0;3.7798,-4.3323,0;3.7769,-5.3323,0;3.2783,-4.8309,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;5.2188,-1.1195,0;4.3529,-1.6196,0;
Duplicates	DB00338_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00338_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00338_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00338_s0_p7.sdf