CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197700 (2540602)

Formula C₁₉H₁₇N₃O₄S₂

MW 415.48

InChIKey BHJVIMROKPCEQY-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.7405

PSA 153.87

MR 108.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.62406

PM7_Total_Energy_ev -4655.54062

PM7_Electronic_Energy_ev -35006.6765

PM7_Dipole_Debye 0.90169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 412.61

PM7_COSMO_Volue_cubic_ang 454.25

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 3.8315947643623525

OPENEYE_Name cyclobutylmethyl ~{N}-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate

SMILES c1ccc2c(c1)nc(s2)C(=O)Nc3c(ccs3)C(=O)NC(=O)OCC4CCC4

Canonical_SMILES O=C(NC(=O)c1ccsc1NC(=O)c1nc2c(s1)cccc2)OCC1CCC1

InChI 1/C19H17N3O4S2/c23-15(22-19(25)26-10-11-4-3-5-11)12-8-9-27-17(12)21-16(24)18-20-13-6-1-2-7-14(13)28-18/h1-2,6-9,11H,3-5,10H2,(H,21,24)(H,22,23,25)/f/h21-22H

InChI_3D 1S/C19H17N3O4S2/c23-15(22-19(25)26-10-11-4-3-5-11)12-8-9-27-17(12)21-16(24)18-20-13-6-1-2-7-14(13)28-18/h1-2,6-9,11H,3-5,10H2,(H,21,24)(H,22,23,25)

AuxInfo 1/1/N:1,2,15,16,17,3,4,5,6,19,18,7,8,9,12,13,10,11,14,20,21,22,23,24,25,26,27,28/E:(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;;s7;s11;;;s15;s15;s16s17;s18;s8d11;s10s13;s12s14;d12;d13;d14;s14s19;s6s10;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.0783,-.865,0;8.077,.1349,0;7.1254,-1.1732,0;1.736,-.0012,0;1.736,1.0058,0;6.5358,-.3635,0;3.2858,.5023,0;6.8163,-2.1242,0;4.2858,.5024,0;5.529,-3.283,0;4.3425,-7.3662,0;4.6516,-6.4152,0;3.3915,-7.0571,0;3.7006,-6.1061,0;4.2416,-4.4418,0;2.6938,-.3125,0;4.7858,-.3636,0;5.8381,-2.332,0;7.4853,-2.8674,0;4.7857,1.3684,0;6.198,-4.0262,0;4.5508,-3.4908,0;7.1271,.4486,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.4828,-1.1589,0;8.4821,.4281,0;4.1879,-7.8417,0;4.818,-7.5208,0;5.1271,-6.5698,0;4.8062,-5.9397,0;2.916,-6.9025,0;3.2369,-7.5326,0;3.2251,-5.9515,0;4.7171,-4.5964,0;3.7661,-4.2872,0;4.5359,-.7967,0;5.5036,-1.9604,0;

Duplicates CHEMBL5197700

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197700.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197700.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197700.sdf

Formula	C₁₉H₁₇N₃O₄S₂
MW	415.48
InChIKey	BHJVIMROKPCEQY-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.7405
PSA	153.87
MR	108.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.62406
PM7_Total_Energy_ev	-4655.54062
PM7_Electronic_Energy_ev	-35006.6765
PM7_Dipole_Debye	0.90169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	412.61
PM7_COSMO_Volue_cubic_ang	454.25
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	3.8315947643623525
OPENEYE_Name	cyclobutylmethyl ~{N}-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILES	c1ccc2c(c1)nc(s2)C(=O)Nc3c(ccs3)C(=O)NC(=O)OCC4CCC4
Canonical_SMILES	O=C(NC(=O)c1ccsc1NC(=O)c1nc2c(s1)cccc2)OCC1CCC1
InChI	1/C19H17N3O4S2/c23-15(22-19(25)26-10-11-4-3-5-11)12-8-9-27-17(12)21-16(24)18-20-13-6-1-2-7-14(13)28-18/h1-2,6-9,11H,3-5,10H2,(H,21,24)(H,22,23,25)/f/h21-22H
InChI_3D	1S/C19H17N3O4S2/c23-15(22-19(25)26-10-11-4-3-5-11)12-8-9-27-17(12)21-16(24)18-20-13-6-1-2-7-14(13)28-18/h1-2,6-9,11H,3-5,10H2,(H,21,24)(H,22,23,25)
AuxInfo	1/1/N:1,2,15,16,17,3,4,5,6,19,18,7,8,9,12,13,10,11,14,20,21,22,23,24,25,26,27,28/E:(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;;s7;s11;;;s15;s15;s16s17;s18;s8d11;s10s13;s12s14;d12;d13;d14;s14s19;s6s10;s9s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.0783,-.865,0;8.077,.1349,0;7.1254,-1.1732,0;1.736,-.0012,0;1.736,1.0058,0;6.5358,-.3635,0;3.2858,.5023,0;6.8163,-2.1242,0;4.2858,.5024,0;5.529,-3.283,0;4.3425,-7.3662,0;4.6516,-6.4152,0;3.3915,-7.0571,0;3.7006,-6.1061,0;4.2416,-4.4418,0;2.6938,-.3125,0;4.7858,-.3636,0;5.8381,-2.332,0;7.4853,-2.8674,0;4.7857,1.3684,0;6.198,-4.0262,0;4.5508,-3.4908,0;7.1271,.4486,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.4828,-1.1589,0;8.4821,.4281,0;4.1879,-7.8417,0;4.818,-7.5208,0;5.1271,-6.5698,0;4.8062,-5.9397,0;2.916,-6.9025,0;3.2369,-7.5326,0;3.2251,-5.9515,0;4.7171,-4.5964,0;3.7661,-4.2872,0;4.5359,-.7967,0;5.5036,-1.9604,0;
Duplicates	CHEMBL5197700
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197700.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197700.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197700.sdf