CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188115_s0_p7 (102480)

Formula C₁₇H₂₀N₃O₄S

MW 362.42

InChIKey UGLUIAOOHOYWMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 0.1217

PSA 112.58

MR 99.6573

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.87065

PM7_Total_Energy_ev -4235.21803

PM7_Electronic_Energy_ev -31147.10117

PM7_Dipole_Debye 9.30851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.343

PM7_LUMO_Energy_ev -7.552

PM7_COSMO_Area_square_ang 362.87

PM7_COSMO_Volue_cubic_ang 403.43

PM7_Electron_Affinity_ev 7.552

PM7_Ionization_Energy_ev 12.343

PM7_Energy_Gap_ev 4.791

PM7_Global_Hardness_ev 2.3955

PM7_Global_Softness_ev 0.4174493842621582

PM7_Chemical_Potential_ev -9.9475

PM7_Electronigativity_ev 9.9475

PM7_Back_Donation_Energy_ev -0.598875

PM7_Electrophilicity_ev 20.653883583802966

OPENEYE_Name [4-methoxy-2-[[(~{S})-(5-methoxybenzimidazol-2-ylium-2-yl)sulfinyl]methyl]-5-methyl-3-pyridyl]methanol

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

Canonical_SMILES COc1ccc2=N[C@@H](N=c2c1)[S@@](=O)Cc1ncc(c(c1CO)OC)C

InChI 1/C17H18N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3/q+1

InChI_3D 1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,17,21H,8-9H2,1-3H3/t17-,25-/m0/s1

AuxInfo 1/0/N:13,15,14,6,7,8,1,16,17,2,9,3,10,11,5,4,12,18,19,20,22,21,24,23,25/CRV:17+1/rA:43cCCCCCCCCCCCC+CCCCCNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;d6;;s6d8;s7;s8s10;;s2;;;s3;s5;s1d5;d10s12;d11s12;;s16;s4s14;s9s15;s12s17d21;s1;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/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;3.7783,-4.8323,0;-.8639,-2.507,0;3.0308,-3.1021,0;4.7859,-1.3695,0;6.291,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;2.0308,-3.1006,0;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;3.7798,-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;3.0315,-2.6021,0;3.0301,-3.6021,0;5.2188,-1.1195,0;4.3529,-1.6196,0;1.7814,-2.6673,0;

Duplicates ChEBI188115_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188115_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188115_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188115_s0_p7.sdf

Formula	C₁₇H₂₀N₃O₄S
MW	362.42
InChIKey	UGLUIAOOHOYWMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	0.1217
PSA	112.58
MR	99.6573
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.87065
PM7_Total_Energy_ev	-4235.21803
PM7_Electronic_Energy_ev	-31147.10117
PM7_Dipole_Debye	9.30851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.343
PM7_LUMO_Energy_ev	-7.552
PM7_COSMO_Area_square_ang	362.87
PM7_COSMO_Volue_cubic_ang	403.43
PM7_Electron_Affinity_ev	7.552
PM7_Ionization_Energy_ev	12.343
PM7_Energy_Gap_ev	4.791
PM7_Global_Hardness_ev	2.3955
PM7_Global_Softness_ev	0.4174493842621582
PM7_Chemical_Potential_ev	-9.9475
PM7_Electronigativity_ev	9.9475
PM7_Back_Donation_Energy_ev	-0.598875
PM7_Electrophilicity_ev	20.653883583802966
OPENEYE_Name	[4-methoxy-2-[[(~{S})-(5-methoxybenzimidazol-2-ylium-2-yl)sulfinyl]methyl]-5-methyl-3-pyridyl]methanol
SMILES	c1c(c(c(c(n1)CS(=O)[C+]2N=c3ccc(cc3=N2)OC)CO)OC)C
Canonical_SMILES	COc1ccc2=N[C@@H](N=c2c1)[S@@](=O)Cc1ncc(c(c1CO)OC)C
InChI	1/C17H18N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3/q+1
InChI_3D	1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,17,21H,8-9H2,1-3H3/t17-,25-/m0/s1
AuxInfo	1/0/N:13,15,14,6,7,8,1,16,17,2,9,3,10,11,5,4,12,18,19,20,22,21,24,23,25/CRV:17+1/rA:43cCCCCCCCCCCCC+CCCCCNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;d6;;s6d8;s7;s8s10;;s2;;;s3;s5;s1d5;d10s12;d11s12;;s16;s4s14;s9s15;s12s17d21;s1;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/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;3.7783,-4.8323,0;-.8639,-2.507,0;3.0308,-3.1021,0;4.7859,-1.3695,0;6.291,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;2.0308,-3.1006,0;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;3.7798,-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;3.0315,-2.6021,0;3.0301,-3.6021,0;5.2188,-1.1195,0;4.3529,-1.6196,0;1.7814,-2.6673,0;
Duplicates	ChEBI188115_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188115_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188115_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188115_s0_p7.sdf