CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199700 (2542688)

Formula C₂₁H₁₇N₃O₂S₂

MW 407.5

InChIKey FKBYKVYDELTMBK-ZGZFQTMPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 5.9133

PSA 154.69

MR 115.121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.41913

PM7_Total_Energy_ev -4311.61217

PM7_Electronic_Energy_ev -32532.98555

PM7_Dipole_Debye 8.42982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 412.67

PM7_COSMO_Volue_cubic_ang 458.28

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.3631138341264446

OPENEYE_Name 4-[5-[(4-aminophenyl)methylcarbamoyl]-2-thienyl]benzothiophene-2-carboxamide

SMILES c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccc(cc4)N

Canonical_SMILES Nc1ccc(cc1)CNC(=O)c1ccc(s1)c1cccc2c1cc(s2)C(=O)N

InChI 1/C21H17N3O2S2/c22-13-6-4-12(5-7-13)11-24-21(26)18-9-8-17(27-18)14-2-1-3-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)/f/h24H,23H2

InChI_3D 1S/C21H17N3O2S2/c22-13-6-4-12(5-7-13)11-24-21(26)18-9-8-17(27-18)14-2-1-3-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,10,21,13,14,12,11,15,16,17,18,20,19,22,23,24,26,25,28,27/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s8;;s10;s2d11;s3d4;s5d6;d7s11;d8s12;d9;d10;s17;s18;s13;s14;s20;s19s21;d19;d20;s15s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;/rC:0,1.0058,0;;-3.3825,-5.2582,0;-1.9775,-6.2762,0;-3.9723,-6.0722,0;-2.5673,-7.0902,0;.868,1.5138,0;1.6779,-2.0835,0;1.3683,-3.036,0;2.6938,-.3125,0;1.736,-.0012,0;.868,-.4978,0;-2.3881,-5.3643,0;-3.5677,-6.9923,0;1.736,1.0058,0;.8675,-1.4978,0;.3668,-3.0383,0;3.2858,.5023,0;-.22,-3.848,0;4.2858,.5024,0;-1.8014,-4.5546,0;-4.1544,-7.8021,0;4.7857,1.3684,0;-1.2146,-3.7448,0;.1879,-4.7611,0;4.7858,-.3636,0;2.6938,1.3169,0;.0561,-2.0829,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.5858,-4.8014,0;-1.4801,-6.3271,0;-4.4695,-6.0191,0;-2.362,-7.5461,0;.868,2.0138,0;2.1533,-1.9284,0;1.6627,-3.4401,0;2.8483,-.788,0;-1.3965,-4.8479,0;-2.2063,-4.2612,0;-4.6518,-7.7505,0;-3.9505,-8.2586,0;5.2857,1.3684,0;4.5357,1.8014,0;-1.4186,-3.2883,0;

Duplicates CHEMBL5199700

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199700.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199700.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199700.sdf

Formula	C₂₁H₁₇N₃O₂S₂
MW	407.5
InChIKey	FKBYKVYDELTMBK-ZGZFQTMPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	5.9133
PSA	154.69
MR	115.121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.41913
PM7_Total_Energy_ev	-4311.61217
PM7_Electronic_Energy_ev	-32532.98555
PM7_Dipole_Debye	8.42982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	412.67
PM7_COSMO_Volue_cubic_ang	458.28
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.3631138341264446
OPENEYE_Name	4-[5-[(4-aminophenyl)methylcarbamoyl]-2-thienyl]benzothiophene-2-carboxamide
SMILES	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccc(cc4)N
Canonical_SMILES	Nc1ccc(cc1)CNC(=O)c1ccc(s1)c1cccc2c1cc(s2)C(=O)N
InChI	1/C21H17N3O2S2/c22-13-6-4-12(5-7-13)11-24-21(26)18-9-8-17(27-18)14-2-1-3-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)/f/h24H,23H2
InChI_3D	1S/C21H17N3O2S2/c22-13-6-4-12(5-7-13)11-24-21(26)18-9-8-17(27-18)14-2-1-3-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,10,21,13,14,12,11,15,16,17,18,20,19,22,23,24,26,25,28,27/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s8;;s10;s2d11;s3d4;s5d6;d7s11;d8s12;d9;d10;s17;s18;s13;s14;s20;s19s21;d19;d20;s15s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;/rC:0,1.0058,0;;-3.3825,-5.2582,0;-1.9775,-6.2762,0;-3.9723,-6.0722,0;-2.5673,-7.0902,0;.868,1.5138,0;1.6779,-2.0835,0;1.3683,-3.036,0;2.6938,-.3125,0;1.736,-.0012,0;.868,-.4978,0;-2.3881,-5.3643,0;-3.5677,-6.9923,0;1.736,1.0058,0;.8675,-1.4978,0;.3668,-3.0383,0;3.2858,.5023,0;-.22,-3.848,0;4.2858,.5024,0;-1.8014,-4.5546,0;-4.1544,-7.8021,0;4.7857,1.3684,0;-1.2146,-3.7448,0;.1879,-4.7611,0;4.7858,-.3636,0;2.6938,1.3169,0;.0561,-2.0829,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.5858,-4.8014,0;-1.4801,-6.3271,0;-4.4695,-6.0191,0;-2.362,-7.5461,0;.868,2.0138,0;2.1533,-1.9284,0;1.6627,-3.4401,0;2.8483,-.788,0;-1.3965,-4.8479,0;-2.2063,-4.2612,0;-4.6518,-7.7505,0;-3.9505,-8.2586,0;5.2857,1.3684,0;4.5357,1.8014,0;-1.4186,-3.2883,0;
Duplicates	CHEMBL5199700
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199700.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199700.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199700.sdf