CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193109 (2535572)

Formula C₁₈H₁₃Cl₂N₃O₃S

MW 422.29

InChIKey PHYYRZQICJKXFW-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.6007

PSA 119.56

MR 106.52

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.9291

PM7_Total_Energy_ev -4541.53466

PM7_Electronic_Energy_ev -32408.37436

PM7_Dipole_Debye 7.14439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 402.38

PM7_COSMO_Volue_cubic_ang 440.26

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 3.6540150344827587

OPENEYE_Name 5-(3,4-dichlorophenyl)-3-(2-pyridylmethylcarbamoylamino)thiophene-2-carboxylic acid

SMILES c1ccnc(c1)CNC(=O)Nc2cc(sc2C(=O)O)c3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(Nc1cc(sc1C(=O)O)c1ccc(c(c1)Cl)Cl)NCc1ccccn1

InChI 1/C18H13Cl2N3O3S/c19-12-5-4-10(7-13(12)20)15-8-14(16(27-15)17(24)25)23-18(26)22-9-11-3-1-2-6-21-11/h1-8H,9H2,(H,24,25)(H2,22,23,26)/f/h22-24H

InChI_3D 1S/C18H13Cl2N3O3S/c19-12-5-4-10(7-13(12)20)15-8-14(16(27-15)17(24)25)23-18(26)22-9-11-3-1-2-6-21-11/h1-8H,9H2,(H,24,25)(H2,22,23,26)

AuxInfo 1/1/N:1,2,5,3,4,8,6,7,18,9,15,11,12,10,13,14,16,17,26,27,19,21,20,22,24,23,25/E:(24,25)/F:1,2,5,3,4,8,6,7,18,9,15,11,12,10,13,14,16,17,26,27,19,21,20,24,22,23,25/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3d6;s7;s4;s6d11;d7s9;d10;d5;s14;;s15;d8s15;s10s17;s17s18;d16;d17;s16;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s21;s24;/rC:;-.8675,.4975,0;1.3983,7.2428,0;.808,8.05,0;.8675,.4975,0;2.8019,8.2629,0;2.6667,5.5851,0;-.8675,1.5027,0;2.3931,7.3445,0;3.4759,4.995,0;1.2168,8.9684,0;2.2158,9.0795,0;2.9798,6.5347,0;4.2886,5.5804,0;.8675,1.5027,0;5.2387,5.2683,0;2.6054,3.4976,0;1.735,2.0001,0;0,2.0104,0;3.4729,3.995,0;2.6025,2.4976,0;5.4435,4.2896,0;1.7409,4.0001,0;5.9839,5.9351,0;3.9802,6.5364,0;.6265,9.7756,0;2.6224,9.9931,0;0,-.5,0;-1.3001,.2469,0;1.195,6.786,0;.3109,7.997,0;1.3001,.2469,0;3.2993,8.3137,0;2.1907,5.432,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9052,3.7437,0;3.0348,2.2463,0;6.459,5.7791,0;

Duplicates CHEMBL5193109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193109.sdf

Formula	C₁₈H₁₃Cl₂N₃O₃S
MW	422.29
InChIKey	PHYYRZQICJKXFW-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.6007
PSA	119.56
MR	106.52
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.9291
PM7_Total_Energy_ev	-4541.53466
PM7_Electronic_Energy_ev	-32408.37436
PM7_Dipole_Debye	7.14439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	402.38
PM7_COSMO_Volue_cubic_ang	440.26
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	3.6540150344827587
OPENEYE_Name	5-(3,4-dichlorophenyl)-3-(2-pyridylmethylcarbamoylamino)thiophene-2-carboxylic acid
SMILES	c1ccnc(c1)CNC(=O)Nc2cc(sc2C(=O)O)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(Nc1cc(sc1C(=O)O)c1ccc(c(c1)Cl)Cl)NCc1ccccn1
InChI	1/C18H13Cl2N3O3S/c19-12-5-4-10(7-13(12)20)15-8-14(16(27-15)17(24)25)23-18(26)22-9-11-3-1-2-6-21-11/h1-8H,9H2,(H,24,25)(H2,22,23,26)/f/h22-24H
InChI_3D	1S/C18H13Cl2N3O3S/c19-12-5-4-10(7-13(12)20)15-8-14(16(27-15)17(24)25)23-18(26)22-9-11-3-1-2-6-21-11/h1-8H,9H2,(H,24,25)(H2,22,23,26)
AuxInfo	1/1/N:1,2,5,3,4,8,6,7,18,9,15,11,12,10,13,14,16,17,26,27,19,21,20,22,24,23,25/E:(24,25)/F:1,2,5,3,4,8,6,7,18,9,15,11,12,10,13,14,16,17,26,27,19,21,20,24,22,23,25/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3d6;s7;s4;s6d11;d7s9;d10;d5;s14;;s15;d8s15;s10s17;s17s18;d16;d17;s16;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s21;s24;/rC:;-.8675,.4975,0;1.3983,7.2428,0;.808,8.05,0;.8675,.4975,0;2.8019,8.2629,0;2.6667,5.5851,0;-.8675,1.5027,0;2.3931,7.3445,0;3.4759,4.995,0;1.2168,8.9684,0;2.2158,9.0795,0;2.9798,6.5347,0;4.2886,5.5804,0;.8675,1.5027,0;5.2387,5.2683,0;2.6054,3.4976,0;1.735,2.0001,0;0,2.0104,0;3.4729,3.995,0;2.6025,2.4976,0;5.4435,4.2896,0;1.7409,4.0001,0;5.9839,5.9351,0;3.9802,6.5364,0;.6265,9.7756,0;2.6224,9.9931,0;0,-.5,0;-1.3001,.2469,0;1.195,6.786,0;.3109,7.997,0;1.3001,.2469,0;3.2993,8.3137,0;2.1907,5.432,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9052,3.7437,0;3.0348,2.2463,0;6.459,5.7791,0;
Duplicates	CHEMBL5193109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193109.sdf