CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194983 (2537643)

Formula C₁₆H₁₁ClFN₅S

MW 359.81

InChIKey HTNQJWFZNICLJL-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 38

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 4.14

logP 4.559

PSA 97.86

MR 93.7574

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.50898

PM7_Total_Energy_ev -3951.70753

PM7_Electronic_Energy_ev -26953.93905

PM7_Dipole_Debye 7.82944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 341.97

PM7_COSMO_Volue_cubic_ang 383.07

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 3.4625807641196014

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

SMILES c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)F)Cl

Canonical_SMILES Nc1nnc(s1)c1ccc2c(c1)ncn2Cc1ccc(c(c1)F)Cl

InChI 1/C16H11ClFN5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-6-10(2-4-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)/f/h19H2

InChI_3D 1S/C16H11ClFN5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-6-10(2-4-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)

AuxInfo 1/1/N:2,1,4,3,6,5,16,7,9,8,13,12,10,11,14,15,24,22,21,17,18,19,20,23/F:m/rA:35nCCCCCCCCCCCCCCCCNNNNNFSClHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s6;s4d12;s8;;s9;d7s10;d14;d15s18;s7s11s16;s15;s12;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;s21;/rC:;2.6406,2.9543,0;.868,.5079,0;2.9513,3.9103,0;.868,-1.5037,0;4.2907,2.4181,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;4.6013,3.3741,0;3.9332,4.1251,0;-.8653,-1.507,0;-2.4488,-1.8482,0;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;5.5801,3.5791,0;-1.784,-1.1006,0;4.2423,5.0761,0;-.4337,.2487,0;2.1517,2.8497,0;.868,1.0079,0;2.6156,4.2809,0;.8677,-2.0037,0;4.6247,2.0461,0;3.7858,-.5036,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;

Duplicates CHEMBL5194983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194983.sdf

Formula	C₁₆H₁₁ClFN₅S
MW	359.81
InChIKey	HTNQJWFZNICLJL-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	38
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	4.14
logP	4.559
PSA	97.86
MR	93.7574
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.50898
PM7_Total_Energy_ev	-3951.70753
PM7_Electronic_Energy_ev	-26953.93905
PM7_Dipole_Debye	7.82944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	341.97
PM7_COSMO_Volue_cubic_ang	383.07
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	3.4625807641196014
OPENEYE_Name	5-[1-[(4-chloro-3-fluoro-phenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)F)Cl
Canonical_SMILES	Nc1nnc(s1)c1ccc2c(c1)ncn2Cc1ccc(c(c1)F)Cl
InChI	1/C16H11ClFN5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-6-10(2-4-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)/f/h19H2
InChI_3D	1S/C16H11ClFN5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-6-10(2-4-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)
AuxInfo	1/1/N:2,1,4,3,6,5,16,7,9,8,13,12,10,11,14,15,24,22,21,17,18,19,20,23/F:m/rA:35nCCCCCCCCCCCCCCCCNNNNNFSClHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s6;s4d12;s8;;s9;d7s10;d14;d15s18;s7s11s16;s15;s12;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;s21;/rC:;2.6406,2.9543,0;.868,.5079,0;2.9513,3.9103,0;.868,-1.5037,0;4.2907,2.4181,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;4.6013,3.3741,0;3.9332,4.1251,0;-.8653,-1.507,0;-2.4488,-1.8482,0;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;5.5801,3.5791,0;-1.784,-1.1006,0;4.2423,5.0761,0;-.4337,.2487,0;2.1517,2.8497,0;.868,1.0079,0;2.6156,4.2809,0;.8677,-2.0037,0;4.6247,2.0461,0;3.7858,-.5036,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;
Duplicates	CHEMBL5194983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194983.sdf