CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189009_p0 (2531037)

Formula C₁₇H₂₂N₆O₂S

MW 374.46

InChIKey OAHROOCMJVPGHD-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.2746

PSA 118.7

MR 108.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.35374

PM7_Total_Energy_ev -4268.52466

PM7_Electronic_Energy_ev -32579.92199

PM7_Dipole_Debye 5.89375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 396.11

PM7_COSMO_Volue_cubic_ang 439.46

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.0026770240158456

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

SMILES c1ccnc(c1)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccccn1)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C17H22N6O2S/c1-13(24)20-17-19-10-14(26-17)11-22-6-8-23(9-7-22)12-16(25)21-15-4-2-3-5-18-15/h2-5,10H,6-9,11-12H2,1H3,(H,18,21,25)(H,19,20,24)/f/h20-21H

InChI_3D 1S/C17H22N6O2S/c1-13(24)20-17-19-10-14(26-17)11-22-6-8-23(9-7-22)12-16(25)21-15-4-2-3-5-18-15/h2-5,10H,6-9,11-12H2,1H3,(H,18,21,25)(H,19,20,24)

AuxInfo 1/1/N:15,1,2,3,4,11,12,13,14,5,16,17,9,6,7,10,8,18,19,23,22,20,21,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;;;;;;s11;s12;s9;s6;s10;d4s7;s5d8;s11s12s16;s13s14s17;s7s10;s8s9;d9;d10;s6s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;7.0562,6.9844,0;6.9518,5.9899,0;.8675,1.5027,0;8.5368,6.3225,0;9.9368,5.3027,0;1.7379,3.0001,0;5.2166,3.995,0;4.3536,5.4999,0;4.3447,3.495,0;3.4817,4.9999,0;10.9312,5.197,0;6.0843,5.4924,0;2.6054,3.4976,0;0,2.0104,0;8.0363,7.1901,0;5.2168,4.995,0;3.4729,3.995,0;1.735,2.0001,0;9.5312,6.2168,0;9.3481,4.4944,0;.8734,3.5027,0;7.8631,5.5776,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.6851,7.3195,0;5.7091,4.0813,0;5.3867,3.5248,0;4.0337,5.8842,0;4.6769,5.8814,0;4.6657,3.1117,0;4.0236,3.1117,0;2.9887,4.9165,0;3.313,5.4706,0;10.8784,4.6998,0;10.9841,5.6942,0;11.4284,5.1441,0;6.333,5.0587,0;5.8356,5.9262,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;9.8256,6.6209,0;

Duplicates CHEMBL5189009_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p0.sdf

Formula	C₁₇H₂₂N₆O₂S
MW	374.46
InChIKey	OAHROOCMJVPGHD-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.2746
PSA	118.7
MR	108.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.35374
PM7_Total_Energy_ev	-4268.52466
PM7_Electronic_Energy_ev	-32579.92199
PM7_Dipole_Debye	5.89375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	396.11
PM7_COSMO_Volue_cubic_ang	439.46
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.0026770240158456
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(2-pyridyl)acetamide
SMILES	c1ccnc(c1)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccccn1)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C17H22N6O2S/c1-13(24)20-17-19-10-14(26-17)11-22-6-8-23(9-7-22)12-16(25)21-15-4-2-3-5-18-15/h2-5,10H,6-9,11-12H2,1H3,(H,18,21,25)(H,19,20,24)/f/h20-21H
InChI_3D	1S/C17H22N6O2S/c1-13(24)20-17-19-10-14(26-17)11-22-6-8-23(9-7-22)12-16(25)21-15-4-2-3-5-18-15/h2-5,10H,6-9,11-12H2,1H3,(H,18,21,25)(H,19,20,24)
AuxInfo	1/1/N:15,1,2,3,4,11,12,13,14,5,16,17,9,6,7,10,8,18,19,23,22,20,21,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;;;;;;s11;s12;s9;s6;s10;d4s7;s5d8;s11s12s16;s13s14s17;s7s10;s8s9;d9;d10;s6s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;7.0562,6.9844,0;6.9518,5.9899,0;.8675,1.5027,0;8.5368,6.3225,0;9.9368,5.3027,0;1.7379,3.0001,0;5.2166,3.995,0;4.3536,5.4999,0;4.3447,3.495,0;3.4817,4.9999,0;10.9312,5.197,0;6.0843,5.4924,0;2.6054,3.4976,0;0,2.0104,0;8.0363,7.1901,0;5.2168,4.995,0;3.4729,3.995,0;1.735,2.0001,0;9.5312,6.2168,0;9.3481,4.4944,0;.8734,3.5027,0;7.8631,5.5776,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.6851,7.3195,0;5.7091,4.0813,0;5.3867,3.5248,0;4.0337,5.8842,0;4.6769,5.8814,0;4.6657,3.1117,0;4.0236,3.1117,0;2.9887,4.9165,0;3.313,5.4706,0;10.8784,4.6998,0;10.9841,5.6942,0;11.4284,5.1441,0;6.333,5.0587,0;5.8356,5.9262,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;9.8256,6.6209,0;
Duplicates	CHEMBL5189009_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p0.sdf