CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188656 (2530643)

Formula C₂₄H₂₃N₃O₃S

MW 433.52

InChIKey ORTGMXFNALKQHM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.2038

PSA 102.81

MR 125.547

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.96878

PM7_Total_Energy_ev -4878.90697

PM7_Electronic_Energy_ev -42059.84498

PM7_Dipole_Debye 7.52601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 430.17

PM7_COSMO_Volue_cubic_ang 508.38

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 6.793

PM7_Global_Hardness_ev 3.3965

PM7_Global_Softness_ev 0.2944207272191962

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.849125

PM7_Electrophilicity_ev 3.001581076107758

OPENEYE_Name 4-benzyl-~{N}-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4)N(C)C)O

Canonical_SMILES O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NCc1ccc(cc1)N(C)C

InChI 1/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,24,23,13,12,15,14,18,17,16,20,19,26,27,25,30,29,28,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s10;s8d9;d14;s16;d17;s18;s18;;;s12;s13;s14s19s23;s20s24;s15s21s22;d19;d20;s17;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s30;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-3.4671,2.9956,0;-4.3302,1.4905,0;-4.3391,3.4956,0;-5.2022,1.9905,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;-3.467,1.9956,0;1.736,-.0012,0;-5.2111,2.9956,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-6.0815,4.4931,0;-6.9431,2.9905,0;.8675,-1.4978,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-6.0786,3.4931,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;-3.0345,3.2462,0;-4.3279,.9905,0;-4.3391,3.9956,0;-5.6337,1.738,0;2.8483,-.788,0;3.7858,.5023,0;-5.5815,4.4945,0;-6.5815,4.4916,0;-6.083,4.9931,0;-7.1944,3.4228,0;-6.6918,2.5582,0;-7.3754,2.7392,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5188656

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188656.sdf

Formula	C₂₄H₂₃N₃O₃S
MW	433.52
InChIKey	ORTGMXFNALKQHM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.2038
PSA	102.81
MR	125.547
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.96878
PM7_Total_Energy_ev	-4878.90697
PM7_Electronic_Energy_ev	-42059.84498
PM7_Dipole_Debye	7.52601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	430.17
PM7_COSMO_Volue_cubic_ang	508.38
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	6.793
PM7_Global_Hardness_ev	3.3965
PM7_Global_Softness_ev	0.2944207272191962
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.849125
PM7_Electrophilicity_ev	3.001581076107758
OPENEYE_Name	4-benzyl-~{N}-[[4-(dimethylamino)phenyl]methyl]-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4)N(C)C)O
Canonical_SMILES	O=C(c1c(O)c2sccc2n(c1=O)Cc1ccccc1)NCc1ccc(cc1)N(C)C
InChI	1/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H23N3O3S/c1-26(2)18-10-8-16(9-11-18)14-25-23(29)20-21(28)22-19(12-13-31-22)27(24(20)30)15-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3,(H,25,29)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,24,23,13,12,15,14,18,17,16,20,19,26,27,25,30,29,28,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s10;s8d9;d14;s16;d17;s18;s18;;;s12;s13;s14s19s23;s20s24;s15s21s22;d19;d20;s17;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s30;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-3.4671,2.9956,0;-4.3302,1.4905,0;-4.3391,3.4956,0;-5.2022,1.9905,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;-3.467,1.9956,0;1.736,-.0012,0;-5.2111,2.9956,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-6.0815,4.4931,0;-6.9431,2.9905,0;.8675,-1.4978,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-6.0786,3.4931,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;-3.0345,3.2462,0;-4.3279,.9905,0;-4.3391,3.9956,0;-5.6337,1.738,0;2.8483,-.788,0;3.7858,.5023,0;-5.5815,4.4945,0;-6.5815,4.4916,0;-6.083,4.9931,0;-7.1944,3.4228,0;-6.6918,2.5582,0;-7.3754,2.7392,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5188656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188656.sdf