CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196820 (2539654)

Formula C₁₆H₁₁ClFN₅S

MW 359.81

InChIKey GXMMNGQGTXXBMM-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 93.35473

PM7_Total_Energy_ev -3951.74718

PM7_Electronic_Energy_ev -27439.06088

PM7_Dipole_Debye 1.84178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 341.73

PM7_COSMO_Volue_cubic_ang 382.05

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 3.522172442463749

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

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

Canonical_SMILES Nc1nnc(s1)c1ccc2c(c1)n(cn2)Cc1ccc(c(c1)F)Cl

InChI 1/C16H11ClFN5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-4-2-10(6-14(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)7-23-8-20-13-4-2-10(6-14(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;s3;s5d10;s6;s4d12;s8;;s9;d7s10;d14;d15s18;s7s11s16;s15;s12;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;s21;/rC:;2.6406,3.9601,0;.868,-.4979,0;2.9513,4.9161,0;.868,1.5137,0;4.2907,3.4239,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;4.6013,4.3799,0;3.9332,5.1309,0;-.8675,1.5033,0;-1.9565,2.7023,0;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;5.5801,4.5849,0;-.9764,2.5019,0;4.2423,6.0819,0;-.4327,-.2506,0;2.1517,3.8555,0;.8677,-.9979,0;2.6156,5.2867,0;.868,2.0137,0;4.6247,3.0519,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;

Duplicates CHEMBL5196820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196820.sdf

Formula	C₁₆H₁₁ClFN₅S
MW	359.81
InChIKey	GXMMNGQGTXXBMM-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	93.35473
PM7_Total_Energy_ev	-3951.74718
PM7_Electronic_Energy_ev	-27439.06088
PM7_Dipole_Debye	1.84178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	341.73
PM7_COSMO_Volue_cubic_ang	382.05
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	3.522172442463749
OPENEYE_Name	5-[3-[(4-chloro-3-fluoro-phenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(c(c4)F)Cl
Canonical_SMILES	Nc1nnc(s1)c1ccc2c(c1)n(cn2)Cc1ccc(c(c1)F)Cl
InChI	1/C16H11ClFN5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-4-2-10(6-14(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)7-23-8-20-13-4-2-10(6-14(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;s3;s5d10;s6;s4d12;s8;;s9;d7s10;d14;d15s18;s7s11s16;s15;s12;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;s21;/rC:;2.6406,3.9601,0;.868,-.4979,0;2.9513,4.9161,0;.868,1.5137,0;4.2907,3.4239,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;4.6013,4.3799,0;3.9332,5.1309,0;-.8675,1.5033,0;-1.9565,2.7023,0;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;5.5801,4.5849,0;-.9764,2.5019,0;4.2423,6.0819,0;-.4327,-.2506,0;2.1517,3.8555,0;.8677,-.9979,0;2.6156,5.2867,0;.868,2.0137,0;4.6247,3.0519,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;
Duplicates	CHEMBL5196820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196820.sdf