CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190683 (2532929)

Formula C₁₈H₁₇N₅O₂S

MW 367.42

InChIKey WNONANCMNJODEV-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.7837

PSA 116.32

MR 101.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.64567

PM7_Total_Energy_ev -4135.68417

PM7_Electronic_Energy_ev -31436.29623

PM7_Dipole_Debye 8.38054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 369.29

PM7_COSMO_Volue_cubic_ang 419.97

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.329372177419355

OPENEYE_Name 5-[1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine

SMILES c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)Cn1cnc2c1ccc(c2)c1nnc(s1)N

InChI 1/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-8-12(4-5-14(13)23)17-21-22-18(19)26-17/h3-8,10H,9H2,1-2H3,(H2,19,22)/f/h19H2

InChI_3D 1S/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-8-12(4-5-14(13)23)17-21-22-18(19)26-17/h3-8,10H,9H2,1-2H3,(H2,19,22)

AuxInfo 1/1/N:16,17,2,1,3,4,6,5,18,7,9,8,10,11,12,13,14,15,23,19,20,21,22,24,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s4;s6d12;s8;;;;s9;d7s10;d14;d15s20;s7s11s18;s15;s12s16;s13s17;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s23;s23;/rC:;2.6439,2.9573,0;.868,.5079,0;2.9488,3.9097,0;.868,-1.5037,0;4.2948,2.4235,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;3.9317,4.12,0;4.6097,3.378,0;-.8653,-1.507,0;-2.4488,-1.8482,0;3.5642,5.8127,0;5.8953,4.5388,0;3.0029,1.262,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;4.2366,5.0724,0;5.5876,3.5873,0;-1.784,-1.1006,0;-.4337,.2487,0;2.1549,2.8526,0;.868,1.0079,0;2.6131,4.2803,0;.8677,-2.0037,0;4.6288,2.0514,0;3.7858,-.5036,0;3.1941,5.4765,0;3.9343,6.1488,0;3.228,6.1828,0;5.4195,4.6926,0;6.371,4.385,0;6.0491,5.0146,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;

Duplicates CHEMBL5190683

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190683.sdf

Formula	C₁₈H₁₇N₅O₂S
MW	367.42
InChIKey	WNONANCMNJODEV-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.7837
PSA	116.32
MR	101.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.64567
PM7_Total_Energy_ev	-4135.68417
PM7_Electronic_Energy_ev	-31436.29623
PM7_Dipole_Debye	8.38054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	369.29
PM7_COSMO_Volue_cubic_ang	419.97
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.329372177419355
OPENEYE_Name	5-[1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)Cn1cnc2c1ccc(c2)c1nnc(s1)N
InChI	1/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-8-12(4-5-14(13)23)17-21-22-18(19)26-17/h3-8,10H,9H2,1-2H3,(H2,19,22)/f/h19H2
InChI_3D	1S/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-8-12(4-5-14(13)23)17-21-22-18(19)26-17/h3-8,10H,9H2,1-2H3,(H2,19,22)
AuxInfo	1/1/N:16,17,2,1,3,4,6,5,18,7,9,8,10,11,12,13,14,15,23,19,20,21,22,24,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s4;s6d12;s8;;;;s9;d7s10;d14;d15s20;s7s11s18;s15;s12s16;s13s17;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s23;s23;/rC:;2.6439,2.9573,0;.868,.5079,0;2.9488,3.9097,0;.868,-1.5037,0;4.2948,2.4235,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;3.9317,4.12,0;4.6097,3.378,0;-.8653,-1.507,0;-2.4488,-1.8482,0;3.5642,5.8127,0;5.8953,4.5388,0;3.0029,1.262,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;4.2366,5.0724,0;5.5876,3.5873,0;-1.784,-1.1006,0;-.4337,.2487,0;2.1549,2.8526,0;.868,1.0079,0;2.6131,4.2803,0;.8677,-2.0037,0;4.6288,2.0514,0;3.7858,-.5036,0;3.1941,5.4765,0;3.9343,6.1488,0;3.228,6.1828,0;5.4195,4.6926,0;6.371,4.385,0;6.0491,5.0146,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;
Duplicates	CHEMBL5190683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190683.sdf