CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193877 (2536433)

Formula C₂₃H₁₇N₃O₄S₂

MW 463.53

InChIKey QQTGGLHBHAJMBI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.8891

PSA 164.75

MR 126.505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.60955

PM7_Total_Energy_ev -5146.62407

PM7_Electronic_Energy_ev -45105.87782

PM7_Dipole_Debye 7.85468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 515.9

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 3.2823972044263248

OPENEYE_Name ethyl 3-amino-4-(1~{H}-benzimidazol-2-yl)-5-(2-oxochromen-3-yl)sulfanyl-thiophene-2-carboxylate

SMILES c1ccc2c(c1)cc(c(=O)o2)Sc3c(c(c(s3)C(=O)OCC)N)c4nc5ccccc5[nH]4

Canonical_SMILES CCOC(=O)c1sc(c(c1N)c1nc2c([nH]1)cccc2)Sc1cc2ccccc2oc1=O

InChI 1/C23H17N3O4S2/c1-2-29-22(28)19-18(24)17(20-25-13-8-4-5-9-14(13)26-20)23(32-19)31-16-11-12-7-3-6-10-15(12)30-21(16)27/h3-11H,2,24H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H17N3O4S2/c1-2-29-22(28)19-18(24)17(20-25-13-8-4-5-9-14(13)26-20)23(32-19)31-16-11-12-7-3-6-10-15(12)30-21(16)27/h3-11H,2,24H2,1H3,(H,25,26)

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,18,10,11,12,14,19,9,13,15,17,20,21,16,26,24,25,27,28,30,29,32,31/E:(4,5)(8,9)(13,14)(25,26)/F:22,23,1,3,2,4,5,7,6,8,18,10,12,11,14,19,9,13,15,17,20,21,16,26,25,24,27,28,30,29,32,31/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5;d6;d7s11;s9;d8s10;d13;d9;s9;s10;d18;s19;s15;;s22;s11d17;s12s17;s13;d20;d21;s14s20;s21s23;s15s16;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;s22;s22;s23;s23;s25;s26;s26;/rC:5.9434,-5.4032,0;;0,1.0058,0;6.928,-5.1984,0;5.2793,-4.6548,0;.868,-.4979,0;.868,1.5137,0;7.2487,-4.2451,0;4.2858,.5023,0;5.5887,-3.7038,0;1.736,-.0013,0;1.736,1.0058,0;4.8755,1.3117,0;6.5742,-3.4974,0;5.8284,1.0034,0;4.8747,-.3059,0;3.2858,.5022,0;4.9207,-2.9576,0;5.2319,-2.0007,0;6.2176,-1.7943,0;7.244,2.0322,0;8.367,-.3634,0;8.2623,.6311,0;2.6938,-.3126,0;2.6938,1.3168,0;4.5665,2.2628,0;6.5285,-.8439,0;7.1393,3.0267,0;6.8921,-2.5449,0;8.1576,1.6256,0;5.8275,-.0012,0;4.5641,-1.2564,0;5.7862,-5.8778,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2599,-5.5724,0;4.7898,-4.7569,0;.8677,-.9979,0;.868,2.0137,0;7.7383,-4.1434,0;4.4315,-3.0608,0;8.8642,-.3111,0;7.8697,-.4158,0;8.4193,-.8607,0;7.765,.5787,0;8.7596,.6834,0;2.8483,1.7923,0;4.9011,2.6344,0;4.0774,2.3668,0;

Duplicates CHEMBL5193877

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193877.sdf

Formula	C₂₃H₁₇N₃O₄S₂
MW	463.53
InChIKey	QQTGGLHBHAJMBI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.8891
PSA	164.75
MR	126.505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.60955
PM7_Total_Energy_ev	-5146.62407
PM7_Electronic_Energy_ev	-45105.87782
PM7_Dipole_Debye	7.85468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	515.9
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	3.2823972044263248
OPENEYE_Name	ethyl 3-amino-4-(1~{H}-benzimidazol-2-yl)-5-(2-oxochromen-3-yl)sulfanyl-thiophene-2-carboxylate
SMILES	c1ccc2c(c1)cc(c(=O)o2)Sc3c(c(c(s3)C(=O)OCC)N)c4nc5ccccc5[nH]4
Canonical_SMILES	CCOC(=O)c1sc(c(c1N)c1nc2c([nH]1)cccc2)Sc1cc2ccccc2oc1=O
InChI	1/C23H17N3O4S2/c1-2-29-22(28)19-18(24)17(20-25-13-8-4-5-9-14(13)26-20)23(32-19)31-16-11-12-7-3-6-10-15(12)30-21(16)27/h3-11H,2,24H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H17N3O4S2/c1-2-29-22(28)19-18(24)17(20-25-13-8-4-5-9-14(13)26-20)23(32-19)31-16-11-12-7-3-6-10-15(12)30-21(16)27/h3-11H,2,24H2,1H3,(H,25,26)
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,18,10,11,12,14,19,9,13,15,17,20,21,16,26,24,25,27,28,30,29,32,31/E:(4,5)(8,9)(13,14)(25,26)/F:22,23,1,3,2,4,5,7,6,8,18,10,12,11,14,19,9,13,15,17,20,21,16,26,25,24,27,28,30,29,32,31/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5;d6;d7s11;s9;d8s10;d13;d9;s9;s10;d18;s19;s15;;s22;s11d17;s12s17;s13;d20;d21;s14s20;s21s23;s15s16;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;s22;s22;s23;s23;s25;s26;s26;/rC:5.9434,-5.4032,0;;0,1.0058,0;6.928,-5.1984,0;5.2793,-4.6548,0;.868,-.4979,0;.868,1.5137,0;7.2487,-4.2451,0;4.2858,.5023,0;5.5887,-3.7038,0;1.736,-.0013,0;1.736,1.0058,0;4.8755,1.3117,0;6.5742,-3.4974,0;5.8284,1.0034,0;4.8747,-.3059,0;3.2858,.5022,0;4.9207,-2.9576,0;5.2319,-2.0007,0;6.2176,-1.7943,0;7.244,2.0322,0;8.367,-.3634,0;8.2623,.6311,0;2.6938,-.3126,0;2.6938,1.3168,0;4.5665,2.2628,0;6.5285,-.8439,0;7.1393,3.0267,0;6.8921,-2.5449,0;8.1576,1.6256,0;5.8275,-.0012,0;4.5641,-1.2564,0;5.7862,-5.8778,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2599,-5.5724,0;4.7898,-4.7569,0;.8677,-.9979,0;.868,2.0137,0;7.7383,-4.1434,0;4.4315,-3.0608,0;8.8642,-.3111,0;7.8697,-.4158,0;8.4193,-.8607,0;7.765,.5787,0;8.7596,.6834,0;2.8483,1.7923,0;4.9011,2.6344,0;4.0774,2.3668,0;
Duplicates	CHEMBL5193877
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193877.sdf