CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189009_p7 (2531038)

Formula C₁₇H₂₃N₆O₂S

MW 375.47

InChIKey OAHROOCMJVPGHD-LJOBTPLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.4888

PSA 119.9

MR 109.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.53892

PM7_Total_Energy_ev -4275.80609

PM7_Electronic_Energy_ev -32631.53416

PM7_Dipole_Debye 13.15864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.228

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 399.09

PM7_COSMO_Volue_cubic_ang 441.63

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 11.228

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 8.053134929987522

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

SMILES c1ccnc(c1)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccccn1)C[NH+]1CCN(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)/p+1/fC17H23N6O2S/h20-21,23H/q+1

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)/p+1

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:49nCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.4614,8.4068,0;5.499,8.1351,0;.8675,1.5027,0;5.5578,9.7536,0;4.3152,10.9602,0;1.7379,3.0001,0;3.8276,6.0865,0;5.4571,5.4915,0;3.4828,5.1423,0;5.1124,4.5473,0;4.0422,11.9222,0;5.156,7.1957,0;2.6054,3.4976,0;0,2.0104,0;6.4977,9.4075,0;4.813,6.2564,0;4.1236,4.3681,0;1.735,2.0001,0;5.2848,10.7156,0;3.6185,10.2427,0;.8734,3.5027,0;4.938,8.9632,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8546,8.0979,0;3.829,6.5865,0;3.3353,6.1742,0;5.8901,5.2414,0;5.7782,5.8747,0;3.0506,5.3936,0;3.1596,4.7609,0;5.1138,4.0473,0;5.6049,4.4609,0;3.5611,11.7857,0;4.5232,12.0587,0;3.9057,12.4032,0;4.6863,7.3672,0;5.6257,7.0242,0;2.8542,3.0638,0;2.3567,3.9313,0;2.1673,1.7489,0;5.6331,11.0743,0;4.295,3.8984,0;

Duplicates CHEMBL5189009_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p7.sdf

Formula	C₁₇H₂₃N₆O₂S
MW	375.47
InChIKey	OAHROOCMJVPGHD-LJOBTPLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.4888
PSA	119.9
MR	109.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.53892
PM7_Total_Energy_ev	-4275.80609
PM7_Electronic_Energy_ev	-32631.53416
PM7_Dipole_Debye	13.15864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.228
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	399.09
PM7_COSMO_Volue_cubic_ang	441.63
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	11.228
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	8.053134929987522
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(2-pyridyl)acetamide
SMILES	c1ccnc(c1)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccccn1)C[NH+]1CCN(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)/p+1/fC17H23N6O2S/h20-21,23H/q+1
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)/p+1
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:49nCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.4614,8.4068,0;5.499,8.1351,0;.8675,1.5027,0;5.5578,9.7536,0;4.3152,10.9602,0;1.7379,3.0001,0;3.8276,6.0865,0;5.4571,5.4915,0;3.4828,5.1423,0;5.1124,4.5473,0;4.0422,11.9222,0;5.156,7.1957,0;2.6054,3.4976,0;0,2.0104,0;6.4977,9.4075,0;4.813,6.2564,0;4.1236,4.3681,0;1.735,2.0001,0;5.2848,10.7156,0;3.6185,10.2427,0;.8734,3.5027,0;4.938,8.9632,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8546,8.0979,0;3.829,6.5865,0;3.3353,6.1742,0;5.8901,5.2414,0;5.7782,5.8747,0;3.0506,5.3936,0;3.1596,4.7609,0;5.1138,4.0473,0;5.6049,4.4609,0;3.5611,11.7857,0;4.5232,12.0587,0;3.9057,12.4032,0;4.6863,7.3672,0;5.6257,7.0242,0;2.8542,3.0638,0;2.3567,3.9313,0;2.1673,1.7489,0;5.6331,11.0743,0;4.295,3.8984,0;
Duplicates	CHEMBL5189009_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189009_p7.sdf