CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189818_p7 (2531946)

Formula C₁₉H₂₆N₅O₃S

MW 404.51

InChIKey GEVLGGZJSFOSPJ-YHOWESNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.1024

PSA 116.24

MR 118.224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.08462

PM7_Total_Energy_ev -4671.02713

PM7_Electronic_Energy_ev -36551.55555

PM7_Dipole_Debye 12.60645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 432.16

PM7_COSMO_Volue_cubic_ang 481.13

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -7.559

PM7_Electronigativity_ev 7.559

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 7.846536803076078

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(3-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)OC)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES COc1cccc(c1)NC(=O)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1/fC19H26N5O3S/h21-22,24H/q+1

InChI_3D 1S/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1

AuxInfo 1/1/N:16,17,1,2,3,12,13,14,15,4,5,18,19,10,6,7,8,11,9,20,24,23,21,22,25,26,27,28/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;;;s12;s13;s10;;s8;s11;s5d9;s12s13s18;s14s15s19;s6s11;s9s10;d10;d11;s7s17;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s22;/rC:3.2453,7.0295,0;2.6043,6.2618,0;4.2351,6.8544,0;3.933,5.1459,0;.0566,-3.0829,0;2.9432,5.321,0;4.584,5.9118,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;2.6391,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;6.2119,6.5034,0;.8674,-1.4976,0;1.9949,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;2.2989,4.5562,0;1.9537,-4.8481,0;.5507,-5.8638,0;3.6236,3.4403,0;5.5687,5.7377,0;1.6784,-3.0831,0;3.0738,7.4991,0;2.112,6.3489,0;4.5556,7.2383,0;4.1024,4.6755,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;5.829,6.825,0;6.5948,6.1818,0;6.5335,6.8863,0;.3674,-1.4976,0;1.3674,-1.4976,0;2.3773,2.5289,0;1.6125,3.1731,0;1.8067,4.6439,0;2.451,-4.7967,0;.5453,1.895,0;

Duplicates CHEMBL5189818_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p7.sdf

Formula	C₁₉H₂₆N₅O₃S
MW	404.51
InChIKey	GEVLGGZJSFOSPJ-YHOWESNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.1024
PSA	116.24
MR	118.224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.08462
PM7_Total_Energy_ev	-4671.02713
PM7_Electronic_Energy_ev	-36551.55555
PM7_Dipole_Debye	12.60645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	432.16
PM7_COSMO_Volue_cubic_ang	481.13
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-7.559
PM7_Electronigativity_ev	7.559
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	7.846536803076078
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(3-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)OC)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	COc1cccc(c1)NC(=O)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1/fC19H26N5O3S/h21-22,24H/q+1
InChI_3D	1S/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1
AuxInfo	1/1/N:16,17,1,2,3,12,13,14,15,4,5,18,19,10,6,7,8,11,9,20,24,23,21,22,25,26,27,28/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;;;s12;s13;s10;;s8;s11;s5d9;s12s13s18;s14s15s19;s6s11;s9s10;d10;d11;s7s17;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s22;/rC:3.2453,7.0295,0;2.6043,6.2618,0;4.2351,6.8544,0;3.933,5.1459,0;.0566,-3.0829,0;2.9432,5.321,0;4.584,5.9118,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;2.6391,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;6.2119,6.5034,0;.8674,-1.4976,0;1.9949,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;2.2989,4.5562,0;1.9537,-4.8481,0;.5507,-5.8638,0;3.6236,3.4403,0;5.5687,5.7377,0;1.6784,-3.0831,0;3.0738,7.4991,0;2.112,6.3489,0;4.5556,7.2383,0;4.1024,4.6755,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;5.829,6.825,0;6.5948,6.1818,0;6.5335,6.8863,0;.3674,-1.4976,0;1.3674,-1.4976,0;2.3773,2.5289,0;1.6125,3.1731,0;1.8067,4.6439,0;2.451,-4.7967,0;.5453,1.895,0;
Duplicates	CHEMBL5189818_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p7.sdf