CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196826_p0 (2539663)

Formula C₂₀H₂₃N₇O₂S

MW 425.51

InChIKey IEQARKMLRVUXFU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.8228

PSA 131.59

MR 123.865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.94157

PM7_Total_Energy_ev -4835.98737

PM7_Electronic_Energy_ev -38937.72313

PM7_Dipole_Debye 7.73395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 438.61

PM7_COSMO_Volue_cubic_ang 491.12

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 3.664371473042787

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-quinoxalin-6-yl-acetamide

SMILES c1cc(cc2c1nccn2)NC(=O)CN3CCN(CC3)Cc4cnc(s4)NC(=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)nccn2)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)/f/h24-25H

InChI_3D 1S/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)

AuxInfo 1/1/N:18,2,1,4,5,14,15,16,17,3,6,19,20,12,9,10,7,8,13,11,21,22,23,27,26,24,25,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3s7;s2d3;d6;;;;;;s14;s15;s12;s10;s13;s4d7;s5d8;s6d11;s14s15s19;s16s17s20;s9s13;s11s12;d12;d13;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s27;/rC:.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-6.9775,-5.1112,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-6.0646,-5.5194,0;-7.1471,-6.7241,0;-6.9665,-8.4468,0;-.8639,-2.5069,0;-4.3382,-3.517,0;-3.4686,-5.0181,0;-3.4684,-3.0132,0;-2.5989,-4.5143,0;-7.3735,-9.3602,0;-5.1993,-5.0182,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-7.6468,-5.8561,0;-4.334,-4.517,0;-2.5945,-3.5094,0;-.8653,-1.5069,0;-7.5541,-7.6376,0;-5.972,-8.3425,0;.0028,-3.0057,0;-6.1647,-6.5146,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-7.0813,-4.6221,0;-4.8303,-3.6054,0;-4.5103,-3.0475,0;-3.147,-5.401,0;-3.7902,-5.401,0;-3.7911,-2.6312,0;-3.1491,-2.6285,0;-2.1063,-4.4287,0;-2.4281,-4.9843,0;-6.9168,-9.5637,0;-7.8303,-9.1567,0;-7.577,-9.8169,0;-5.4499,-4.5855,0;-4.9487,-5.4508,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;-1.2987,-1.2575,0;-8.0514,-7.6897,0;

Duplicates CHEMBL5196826_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p0.sdf

Formula	C₂₀H₂₃N₇O₂S
MW	425.51
InChIKey	IEQARKMLRVUXFU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.8228
PSA	131.59
MR	123.865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.94157
PM7_Total_Energy_ev	-4835.98737
PM7_Electronic_Energy_ev	-38937.72313
PM7_Dipole_Debye	7.73395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	438.61
PM7_COSMO_Volue_cubic_ang	491.12
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	3.664371473042787
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-quinoxalin-6-yl-acetamide
SMILES	c1cc(cc2c1nccn2)NC(=O)CN3CCN(CC3)Cc4cnc(s4)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)nccn2)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)/f/h24-25H
InChI_3D	1S/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)
AuxInfo	1/1/N:18,2,1,4,5,14,15,16,17,3,6,19,20,12,9,10,7,8,13,11,21,22,23,27,26,24,25,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3s7;s2d3;d6;;;;;;s14;s15;s12;s10;s13;s4d7;s5d8;s6d11;s14s15s19;s16s17s20;s9s13;s11s12;d12;d13;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s27;/rC:.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-6.9775,-5.1112,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-6.0646,-5.5194,0;-7.1471,-6.7241,0;-6.9665,-8.4468,0;-.8639,-2.5069,0;-4.3382,-3.517,0;-3.4686,-5.0181,0;-3.4684,-3.0132,0;-2.5989,-4.5143,0;-7.3735,-9.3602,0;-5.1993,-5.0182,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-7.6468,-5.8561,0;-4.334,-4.517,0;-2.5945,-3.5094,0;-.8653,-1.5069,0;-7.5541,-7.6376,0;-5.972,-8.3425,0;.0028,-3.0057,0;-6.1647,-6.5146,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-7.0813,-4.6221,0;-4.8303,-3.6054,0;-4.5103,-3.0475,0;-3.147,-5.401,0;-3.7902,-5.401,0;-3.7911,-2.6312,0;-3.1491,-2.6285,0;-2.1063,-4.4287,0;-2.4281,-4.9843,0;-6.9168,-9.5637,0;-7.8303,-9.1567,0;-7.577,-9.8169,0;-5.4499,-4.5855,0;-4.9487,-5.4508,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;-1.2987,-1.2575,0;-8.0514,-7.6897,0;
Duplicates	CHEMBL5196826_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p0.sdf