CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191739_p0 (2534076)

Formula C₁₉H₂₀N₄O₄S₂

MW 432.51

InChIKey HAWZYTAPMCRIBZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.0791

PSA 175.54

MR 111.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.29851

PM7_Total_Energy_ev -4881.40849

PM7_Electronic_Energy_ev -38319.08728

PM7_Dipole_Debye 4.11834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 435.25

PM7_COSMO_Volue_cubic_ang 475.88

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.2419323458767013

OPENEYE_Name 5-(1,3-benzodioxol-5-yl)-~{N}-[[5-(hydroxymethyl)-4-sulfanyl-thiazol-2-yl]methyl]-3-(methylaminomethyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc2c(cc1c3cc(c([nH]3)C(=O)NCc4nc(c(s4)CO)S)CNC)OCO2

Canonical_SMILES CNCc1cc([nH]c1C(=O)NCc1nc(c(s1)CO)S)c1ccc2c(c1)OCO2

InChI 1/C19H20N4O4S2/c1-20-6-11-4-12(10-2-3-13-14(5-10)27-9-26-13)22-17(11)18(25)21-7-16-23-19(28)15(8-24)29-16/h2-5,20,22,24,28H,6-9H2,1H3,(H,21,25)/f/h21H

InChI_3D 1S/C19H20N4O4S2/c1-20-6-11-4-12(10-2-3-13-14(5-10)27-9-26-13)22-17(11)18(25)21-7-16-23-19(28)15(8-24)29-16/h2-5,20,22,24,28H,6-9H2,1H3,(H,21,25)

AuxInfo 1/1/N:16,1,2,4,3,17,19,18,15,5,6,9,7,8,11,13,10,14,12,23,22,21,20,27,24,25,26,29,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;d4s5;d6;;d11;;s10;;;s6;s11;s13;s12d13;s9s10;s14s19;s16s17;d14;s7s15;s8s15;s18;s11s13;s12;s1;s2;s3;s4;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s27;s29;/rC:-2.0058,.5882,0;-2.9638,.8943,0;-1.4675,2.2388,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1661,1.8794,0;-2.417,2.5525,0;-.3065,.9518,0;1.3133,.9518,0;5.9966,2.8526,0;5.6902,3.8045,0;4.377,2.8527,0;2.2648,1.2595,0;-3.8274,3.3688,0;1.7673,-2.5325,0;1.5883,-.8097,0;6.9478,2.5439,0;3.4256,2.545,0;4.6888,3.8046,0;.5008,1.5426,0;2.4741,2.2373,0;2.1751,-1.6195,0;3.007,.5893,0;-4.0377,2.384,0;-2.8257,3.473,0;7.899,2.2351,0;5.1894,2.2619,0;6.2791,4.6127,0;-1.9009,.0993,0;-3.3357,.5601,0;-1.0954,2.5728,0;-.2944,-.4041,0;-4.3246,3.4215,0;-3.827,3.8688,0;2.2238,-2.7364,0;1.3108,-2.3286,0;1.5634,-2.989,0;1.9932,-.5163,0;1.1834,-1.1031,0;7.1022,3.0194,0;6.7934,2.0683,0;3.5794,2.0693,0;3.2717,3.0208,0;.5,2.0426,0;2.103,2.5724,0;2.6724,-1.5678,0;8.2704,2.5698,0;6.0764,5.0698,0;

Duplicates CHEMBL5191739_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191739_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191739_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191739_p0.sdf

Formula	C₁₉H₂₀N₄O₄S₂
MW	432.51
InChIKey	HAWZYTAPMCRIBZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.0791
PSA	175.54
MR	111.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.29851
PM7_Total_Energy_ev	-4881.40849
PM7_Electronic_Energy_ev	-38319.08728
PM7_Dipole_Debye	4.11834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	435.25
PM7_COSMO_Volue_cubic_ang	475.88
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.2419323458767013
OPENEYE_Name	5-(1,3-benzodioxol-5-yl)-~{N}-[[5-(hydroxymethyl)-4-sulfanyl-thiazol-2-yl]methyl]-3-(methylaminomethyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc2c(cc1c3cc(c([nH]3)C(=O)NCc4nc(c(s4)CO)S)CNC)OCO2
Canonical_SMILES	CNCc1cc([nH]c1C(=O)NCc1nc(c(s1)CO)S)c1ccc2c(c1)OCO2
InChI	1/C19H20N4O4S2/c1-20-6-11-4-12(10-2-3-13-14(5-10)27-9-26-13)22-17(11)18(25)21-7-16-23-19(28)15(8-24)29-16/h2-5,20,22,24,28H,6-9H2,1H3,(H,21,25)/f/h21H
InChI_3D	1S/C19H20N4O4S2/c1-20-6-11-4-12(10-2-3-13-14(5-10)27-9-26-13)22-17(11)18(25)21-7-16-23-19(28)15(8-24)29-16/h2-5,20,22,24,28H,6-9H2,1H3,(H,21,25)
AuxInfo	1/1/N:16,1,2,4,3,17,19,18,15,5,6,9,7,8,11,13,10,14,12,23,22,21,20,27,24,25,26,29,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;d4s5;d6;;d11;;s10;;;s6;s11;s13;s12d13;s9s10;s14s19;s16s17;d14;s7s15;s8s15;s18;s11s13;s12;s1;s2;s3;s4;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s27;s29;/rC:-2.0058,.5882,0;-2.9638,.8943,0;-1.4675,2.2388,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1661,1.8794,0;-2.417,2.5525,0;-.3065,.9518,0;1.3133,.9518,0;5.9966,2.8526,0;5.6902,3.8045,0;4.377,2.8527,0;2.2648,1.2595,0;-3.8274,3.3688,0;1.7673,-2.5325,0;1.5883,-.8097,0;6.9478,2.5439,0;3.4256,2.545,0;4.6888,3.8046,0;.5008,1.5426,0;2.4741,2.2373,0;2.1751,-1.6195,0;3.007,.5893,0;-4.0377,2.384,0;-2.8257,3.473,0;7.899,2.2351,0;5.1894,2.2619,0;6.2791,4.6127,0;-1.9009,.0993,0;-3.3357,.5601,0;-1.0954,2.5728,0;-.2944,-.4041,0;-4.3246,3.4215,0;-3.827,3.8688,0;2.2238,-2.7364,0;1.3108,-2.3286,0;1.5634,-2.989,0;1.9932,-.5163,0;1.1834,-1.1031,0;7.1022,3.0194,0;6.7934,2.0683,0;3.5794,2.0693,0;3.2717,3.0208,0;.5,2.0426,0;2.103,2.5724,0;2.6724,-1.5678,0;8.2704,2.5698,0;6.0764,5.0698,0;
Duplicates	CHEMBL5191739_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191739_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191739_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191739_p0.sdf