CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187513_t0 (2529435)

Formula C₁₇H₁₀ClFN₄O₃S

MW 404.8

InChIKey JXRONNPPXMNEAA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 5.0622

PSA 132.78

MR 101.489

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.68956

PM7_Total_Energy_ev -4758.09406

PM7_Electronic_Energy_ev -32762.29484

PM7_Dipole_Debye 6.61361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -2.276

PM7_COSMO_Area_square_ang 374.06

PM7_COSMO_Volue_cubic_ang 422.05

PM7_Electron_Affinity_ev 2.276

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -5.7275

PM7_Electronigativity_ev 5.7275

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 4.752173873678111

OPENEYE_Name 5-[(~{E})-1-chloro-2-(3-nitrophenyl)vinyl]-~{N}-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

SMILES c1cc(cc(c1)[N+](=O)[O-])C=C(c2nnc(s2)C(=O)Nc3ccc(cc3)F)Cl

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1nnc(s1)/C(=Cc1cccc(c1)[N](=O)O)/Cl

InChI 1/C17H10ClFN4O3S/c18-14(9-10-2-1-3-13(8-10)23(25)26)16-21-22-17(27-16)15(24)20-12-6-4-11(19)5-7-12/h1-9H,(H,20,24)/f/h20H

InChI_3D 1S/C17H11ClFN4O3S/c18-14(9-10-2-1-3-13(8-10)23(25)26)16-21-22-17(27-16)15(24)20-12-6-4-11(19)5-7-12/h1-9H,(H,20,24)(H,25,26)/b14-9+

AuxInfo 1/1/N:1,2,5,6,7,3,4,8,15,9,12,10,11,16,17,13,14,27,25,20,18,19,21,23,22,24,26/E:(4,5)(6,7)(25,26)/F:m/E:m/CRV:23.5/rA:37nCCCCCCCCCCCCCCCCCNNNN+O-OOFSClHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;s9;s13w15;s14;d13;d14s18;s10s17;s11;s21;d17;d21;s12;s13s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;/rC:3.2731,2.8826,0;2.323,2.5708,0;-5.006,-.7238,0;-4.4705,.9265,0;4.0202,2.2101,0;-5.9621,-.4136,0;-5.4266,1.2367,0;2.8593,.9206,0;2.1123,1.5932,0;-4.265,-.0522,0;3.8171,1.2257,0;-6.1773,.5683,0;;-1.6198,0,0;1.1608,1.2855,0;.9515,.3077,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.3139,-.3608,0;4.5602,.5566,0;5.5113,.8656,0;-2.7793,1.2867,0;4.3524,-.4216,0;-7.1285,.8769,0;-.8125,.5908,0;1.6937,-.3625,0;3.3764,3.3719,0;1.9514,2.9054,0;-4.9011,-1.2127,0;-4.0986,1.2607,0;4.4952,2.366,0;-6.3326,-.7494,0;-5.5294,1.7261,0;2.7539,.4319,0;.7897,1.6206,0;-3.2097,-.8498,0;

Duplicates CHEMBL5187513_t0;CHEMBL5187513_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187513_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187513_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187513_t0.sdf

Formula	C₁₇H₁₀ClFN₄O₃S
MW	404.8
InChIKey	JXRONNPPXMNEAA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	5.0622
PSA	132.78
MR	101.489
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.68956
PM7_Total_Energy_ev	-4758.09406
PM7_Electronic_Energy_ev	-32762.29484
PM7_Dipole_Debye	6.61361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-2.276
PM7_COSMO_Area_square_ang	374.06
PM7_COSMO_Volue_cubic_ang	422.05
PM7_Electron_Affinity_ev	2.276
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-5.7275
PM7_Electronigativity_ev	5.7275
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	4.752173873678111
OPENEYE_Name	5-[(~{E})-1-chloro-2-(3-nitrophenyl)vinyl]-~{N}-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=C(c2nnc(s2)C(=O)Nc3ccc(cc3)F)Cl
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1nnc(s1)/C(=Cc1cccc(c1)[N](=O)O)/Cl
InChI	1/C17H10ClFN4O3S/c18-14(9-10-2-1-3-13(8-10)23(25)26)16-21-22-17(27-16)15(24)20-12-6-4-11(19)5-7-12/h1-9H,(H,20,24)/f/h20H
InChI_3D	1S/C17H11ClFN4O3S/c18-14(9-10-2-1-3-13(8-10)23(25)26)16-21-22-17(27-16)15(24)20-12-6-4-11(19)5-7-12/h1-9H,(H,20,24)(H,25,26)/b14-9+
AuxInfo	1/1/N:1,2,5,6,7,3,4,8,15,9,12,10,11,16,17,13,14,27,25,20,18,19,21,23,22,24,26/E:(4,5)(6,7)(25,26)/F:m/E:m/CRV:23.5/rA:37nCCCCCCCCCCCCCCCCCNNNN+O-OOFSClHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;s9;s13w15;s14;d13;d14s18;s10s17;s11;s21;d17;d21;s12;s13s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;/rC:3.2731,2.8826,0;2.323,2.5708,0;-5.006,-.7238,0;-4.4705,.9265,0;4.0202,2.2101,0;-5.9621,-.4136,0;-5.4266,1.2367,0;2.8593,.9206,0;2.1123,1.5932,0;-4.265,-.0522,0;3.8171,1.2257,0;-6.1773,.5683,0;;-1.6198,0,0;1.1608,1.2855,0;.9515,.3077,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.3139,-.3608,0;4.5602,.5566,0;5.5113,.8656,0;-2.7793,1.2867,0;4.3524,-.4216,0;-7.1285,.8769,0;-.8125,.5908,0;1.6937,-.3625,0;3.3764,3.3719,0;1.9514,2.9054,0;-4.9011,-1.2127,0;-4.0986,1.2607,0;4.4952,2.366,0;-6.3326,-.7494,0;-5.5294,1.7261,0;2.7539,.4319,0;.7897,1.6206,0;-3.2097,-.8498,0;
Duplicates	CHEMBL5187513_t0;CHEMBL5187513_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187513_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187513_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187513_t0.sdf