CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198938 (2541890)

Formula C₁₈H₁₇N₅O₂S

MW 367.42

InChIKey ZVUKRZZLKCUEMQ-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 72.67775

PM7_Total_Energy_ev -4135.72926

PM7_Electronic_Energy_ev -32384.47787

PM7_Dipole_Debye 3.04358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 363.49

PM7_COSMO_Volue_cubic_ang 424.89

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.4719731950431036

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

SMILES c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)Cn1cnc2c1cc(cc2)c1nnc(s1)N

InChI 1/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-5-4-12(8-14(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)9-23-10-20-13-5-4-12(8-14(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;s3;s5d10;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:;2.6439,3.9631,0;.868,-.4979,0;2.9488,4.9155,0;.868,1.5137,0;4.2948,3.4293,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9317,5.1259,0;4.6097,4.3838,0;-.8675,1.5033,0;-1.9565,2.7023,0;3.5642,6.8185,0;5.8952,5.5446,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;4.2366,6.0782,0;5.5876,4.5931,0;-.9764,2.5019,0;-.4327,-.2506,0;2.1549,3.8584,0;.8677,-.9979,0;2.6131,5.2861,0;.868,2.0137,0;4.6288,3.0572,0;3.7858,.5022,0;3.1941,6.4823,0;3.9343,7.1546,0;3.228,7.1886,0;5.4195,5.6984,0;6.371,5.3908,0;6.0491,6.0204,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;

Duplicates CHEMBL5198938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198938.sdf

Formula	C₁₈H₁₇N₅O₂S
MW	367.42
InChIKey	ZVUKRZZLKCUEMQ-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	72.67775
PM7_Total_Energy_ev	-4135.72926
PM7_Electronic_Energy_ev	-32384.47787
PM7_Dipole_Debye	3.04358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	363.49
PM7_COSMO_Volue_cubic_ang	424.89
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.4719731950431036
OPENEYE_Name	5-[3-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)Cn1cnc2c1cc(cc2)c1nnc(s1)N
InChI	1/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-5-4-12(8-14(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)9-23-10-20-13-5-4-12(8-14(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;s3;s5d10;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:;2.6439,3.9631,0;.868,-.4979,0;2.9488,4.9155,0;.868,1.5137,0;4.2948,3.4293,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9317,5.1259,0;4.6097,4.3838,0;-.8675,1.5033,0;-1.9565,2.7023,0;3.5642,6.8185,0;5.8952,5.5446,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;4.2366,6.0782,0;5.5876,4.5931,0;-.9764,2.5019,0;-.4327,-.2506,0;2.1549,3.8584,0;.8677,-.9979,0;2.6131,5.2861,0;.868,2.0137,0;4.6288,3.0572,0;3.7858,.5022,0;3.1941,6.4823,0;3.9343,7.1546,0;3.228,7.1886,0;5.4195,5.6984,0;6.371,5.3908,0;6.0491,6.0204,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;
Duplicates	CHEMBL5198938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198938.sdf