CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101101_p0_t0 (1171)

Formula C₁₈H₁₃ClFN₃O₂S

MW 389.83

InChIKey ZTHGTVJGZCEEDP-HBJDOQCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.4998

PSA 105.43

MR 103.855

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.39853

PM7_Total_Energy_ev -4443.22559

PM7_Electronic_Energy_ev -30152.3552

PM7_Dipole_Debye 6.85369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.52

PM7_COSMO_Area_square_ang 383.92

PM7_COSMO_Volue_cubic_ang 419.64

PM7_Electron_Affinity_ev 1.52

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 3.6586012901454845

OPENEYE_Name ~{N}-[4-[(~{Z})-[(3-chloro-4-fluoro-anilino)-sulfanyl-methylene]amino]phenyl]furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3ccc(c(c3)Cl)F)S

Canonical_SMILES S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1ccc(c(c1)Cl)F

InChI 1/C18H13ClFN3O2S/c19-14-10-13(7-8-15(14)20)23-18(26)22-12-5-3-11(4-6-12)21-17(24)16-2-1-9-25-16/h1-10H,(H,21,24)(H2,22,23,26)/f/h21,23,26H

InChI_3D 1S/C18H13ClFN3O2S/c19-14-10-13(7-8-15(14)20)23-18(26)22-12-5-3-11(4-6-12)21-17(24)16-2-1-9-25-16/h1-10H,(H,21,24)(H2,22,23,26)

AuxInfo 1/1/N:1,8,4,5,2,3,6,7,10,9,12,11,13,15,14,16,17,18,26,24,20,19,21,22,23,25/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOFSClHHHHHHHHHHHHH/rB:;;d2;s3;;d6;s1;;d1;s2d3;s4d5;s6d9;s7;s9d14;d8;s16;;s11w18;s12s17;s13s18;d17;s10s16;s14;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s25;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;9.1449,4.393,0;9.89,3.726,0;1.0015,0,0;7.984,3.1034,0;-.3065,.9518,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;9.6811,2.7428,0;8.727,2.4265,0;1.3133,.9518,0;2.2648,1.2595,0;6.4992,4.4491,0;6.2899,3.4713,0;2.4741,2.2373,0;7.4507,4.7568,0;3.007,.5893,0;.5008,1.5426,0;10.4262,2.0759,0;5.757,5.1193,0;8.5191,1.4483,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;9.2488,4.882,0;10.3653,3.8812,0;1.2949,-.4049,0;7.508,2.9503,0;-.7821,1.1061,0;2.103,2.5724,0;7.5553,5.2457,0;5.8616,5.6082,0;

Duplicates CHEMBL101101_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101101_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101101_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101101_p0_t0.sdf

Formula	C₁₈H₁₃ClFN₃O₂S
MW	389.83
InChIKey	ZTHGTVJGZCEEDP-HBJDOQCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.4998
PSA	105.43
MR	103.855
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.39853
PM7_Total_Energy_ev	-4443.22559
PM7_Electronic_Energy_ev	-30152.3552
PM7_Dipole_Debye	6.85369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.52
PM7_COSMO_Area_square_ang	383.92
PM7_COSMO_Volue_cubic_ang	419.64
PM7_Electron_Affinity_ev	1.52
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	3.6586012901454845
OPENEYE_Name	~{N}-[4-[(~{Z})-[(3-chloro-4-fluoro-anilino)-sulfanyl-methylene]amino]phenyl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3ccc(c(c3)Cl)F)S
Canonical_SMILES	S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1ccc(c(c1)Cl)F
InChI	1/C18H13ClFN3O2S/c19-14-10-13(7-8-15(14)20)23-18(26)22-12-5-3-11(4-6-12)21-17(24)16-2-1-9-25-16/h1-10H,(H,21,24)(H2,22,23,26)/f/h21,23,26H
InChI_3D	1S/C18H13ClFN3O2S/c19-14-10-13(7-8-15(14)20)23-18(26)22-12-5-3-11(4-6-12)21-17(24)16-2-1-9-25-16/h1-10H,(H,21,24)(H2,22,23,26)
AuxInfo	1/1/N:1,8,4,5,2,3,6,7,10,9,12,11,13,15,14,16,17,18,26,24,20,19,21,22,23,25/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOFSClHHHHHHHHHHHHH/rB:;;d2;s3;;d6;s1;;d1;s2d3;s4d5;s6d9;s7;s9d14;d8;s16;;s11w18;s12s17;s13s18;d17;s10s16;s14;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s25;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;9.1449,4.393,0;9.89,3.726,0;1.0015,0,0;7.984,3.1034,0;-.3065,.9518,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;9.6811,2.7428,0;8.727,2.4265,0;1.3133,.9518,0;2.2648,1.2595,0;6.4992,4.4491,0;6.2899,3.4713,0;2.4741,2.2373,0;7.4507,4.7568,0;3.007,.5893,0;.5008,1.5426,0;10.4262,2.0759,0;5.757,5.1193,0;8.5191,1.4483,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;9.2488,4.882,0;10.3653,3.8812,0;1.2949,-.4049,0;7.508,2.9503,0;-.7821,1.1061,0;2.103,2.5724,0;7.5553,5.2457,0;5.8616,5.6082,0;
Duplicates	CHEMBL101101_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101101_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101101_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101101_p0_t0.sdf