CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197396 (2540264)

Formula C₁₈H₁₇N₅S

MW 335.43

InChIKey PMLBWSRGSGCWEV-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3833

PSA 97.86

MR 98.7214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.12855

PM7_Total_Energy_ev -3546.33861

PM7_Electronic_Energy_ev -26734.49605

PM7_Dipole_Debye 8.75759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 351.19

PM7_COSMO_Volue_cubic_ang 394.49

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.290923956795921

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

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

Canonical_SMILES Nc1nnc(s1)c1ccc2c(c1)ncn2Cc1ccc(c(c1)C)C

InChI 1/C18H17N5S/c1-11-3-4-13(7-12(11)2)9-23-10-20-15-8-14(5-6-16(15)23)17-21-22-18(19)24-17/h3-8,10H,9H2,1-2H3,(H2,19,22)/f/h19H2

InChI_3D 1S/C18H17N5S/c1-11-3-4-13(7-12(11)2)9-23-10-20-15-8-14(5-6-16(15)23)17-21-22-18(19)24-17/h3-8,10H,9H2,1-2H3,(H2,19,22)

AuxInfo 1/1/N:16,17,3,2,1,4,6,5,18,7,10,11,9,8,12,13,14,15,23,19,20,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2d6;s3;s6d10;s5;s4d12;s8;;s10;s11;s9;d7s12;d14;d15s20;s7s13s18;s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s23;s23;/rC:;4.2898,2.4224,0;4.603,3.3721,0;.868,.5079,0;.868,-1.5037,0;2.6404,2.9611,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;3.9315,4.1201,0;2.9468,3.9184,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;-2.4488,-1.8482,0;4.2447,5.0698,0;1.7777,5.2207,0;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;-1.784,-1.1006,0;-.4337,.2487,0;4.6238,2.0503,0;5.0924,3.4746,0;.868,1.0079,0;.8677,-2.0037,0;2.1515,2.8564,0;3.7858,-.5036,0;3.7699,5.2264,0;4.7196,4.9132,0;4.4013,5.5446,0;2.1498,5.5547,0;1.4057,4.8866,0;1.4437,5.5927,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;

Duplicates CHEMBL5197396

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197396.sdf

Formula	C₁₈H₁₇N₅S
MW	335.43
InChIKey	PMLBWSRGSGCWEV-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3833
PSA	97.86
MR	98.7214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.12855
PM7_Total_Energy_ev	-3546.33861
PM7_Electronic_Energy_ev	-26734.49605
PM7_Dipole_Debye	8.75759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	351.19
PM7_COSMO_Volue_cubic_ang	394.49
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.290923956795921
OPENEYE_Name	5-[1-[(3,4-dimethylphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)C)C
Canonical_SMILES	Nc1nnc(s1)c1ccc2c(c1)ncn2Cc1ccc(c(c1)C)C
InChI	1/C18H17N5S/c1-11-3-4-13(7-12(11)2)9-23-10-20-15-8-14(5-6-16(15)23)17-21-22-18(19)24-17/h3-8,10H,9H2,1-2H3,(H2,19,22)/f/h19H2
InChI_3D	1S/C18H17N5S/c1-11-3-4-13(7-12(11)2)9-23-10-20-15-8-14(5-6-16(15)23)17-21-22-18(19)24-17/h3-8,10H,9H2,1-2H3,(H2,19,22)
AuxInfo	1/1/N:16,17,3,2,1,4,6,5,18,7,10,11,9,8,12,13,14,15,23,19,20,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2d6;s3;s6d10;s5;s4d12;s8;;s10;s11;s9;d7s12;d14;d15s20;s7s13s18;s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s23;s23;/rC:;4.2898,2.4224,0;4.603,3.3721,0;.868,.5079,0;.868,-1.5037,0;2.6404,2.9611,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;3.9315,4.1201,0;2.9468,3.9184,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;-2.4488,-1.8482,0;4.2447,5.0698,0;1.7777,5.2207,0;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;-1.784,-1.1006,0;-.4337,.2487,0;4.6238,2.0503,0;5.0924,3.4746,0;.868,1.0079,0;.8677,-2.0037,0;2.1515,2.8564,0;3.7858,-.5036,0;3.7699,5.2264,0;4.7196,4.9132,0;4.4013,5.5446,0;2.1498,5.5547,0;1.4057,4.8866,0;1.4437,5.5927,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;
Duplicates	CHEMBL5197396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197396.sdf