CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192446_p7 (2534827)

Formula C₁₈H₂₃FN₅O₂S

MW 392.47

InChIKey ZITGIPXSLLIGBE-NUCMTHLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.2329

PSA 107.01

MR 111.69

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.15204

PM7_Total_Energy_ev -4678.142

PM7_Electronic_Energy_ev -34674.89185

PM7_Dipole_Debye 14.03192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -4.044

PM7_COSMO_Area_square_ang 410.48

PM7_COSMO_Volue_cubic_ang 457.49

PM7_Electron_Affinity_ev 4.044

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -7.6465

PM7_Electronigativity_ev 7.6465

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 8.11505374739764

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

SMILES c1cc(ccc1NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C)F

Canonical_SMILES O=C(C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C)Nc1ccc(cc1)F

InChI 1/C18H22FN5O2S/c1-13(25)21-18-20-10-16(27-18)11-23-6-8-24(9-7-23)12-17(26)22-15-4-2-14(19)3-5-15/h2-5,10H,6-9,11-12H2,1H3,(H,22,26)(H,20,21,25)/p+1/fC18H23FN5O2S/h21-22,24H/q+1

InChI_3D 1S/C18H22FN5O2S/c1-13(25)21-18-20-10-16(27-18)11-23-6-8-24(9-7-23)12-17(26)22-15-4-2-14(19)3-5-15/h2-5,10H,6-9,11-12H2,1H3,(H,22,26)(H,20,21,25)/p+1

AuxInfo 1/1/N:16,3,4,1,2,12,13,14,15,5,17,18,10,7,6,8,11,9,26,19,23,22,20,21,24,25,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;;s12;s13;s10;s8;s11;s5d9;s12s13s17;s14s15s18;s6s11;s9s10;d10;d11;s7;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s21;/rC:-3.517,4.0267,0;-2.1901,5.1445,0;-4.1647,4.7954,0;-2.8377,5.9132,0;.0566,-3.0829,0;-2.5331,4.2051,0;-3.8283,5.7426,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;-4.4725,6.5074,0;1.6784,-3.0831,0;-3.6865,3.5562,0;-1.6977,5.2315,0;-4.6566,4.7062,0;-2.6662,6.3829,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;

Duplicates CHEMBL5192446_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p7.sdf

Formula	C₁₈H₂₃FN₅O₂S
MW	392.47
InChIKey	ZITGIPXSLLIGBE-NUCMTHLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.2329
PSA	107.01
MR	111.69
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.15204
PM7_Total_Energy_ev	-4678.142
PM7_Electronic_Energy_ev	-34674.89185
PM7_Dipole_Debye	14.03192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-4.044
PM7_COSMO_Area_square_ang	410.48
PM7_COSMO_Volue_cubic_ang	457.49
PM7_Electron_Affinity_ev	4.044
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-7.6465
PM7_Electronigativity_ev	7.6465
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	8.11505374739764
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(4-fluorophenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C)F
Canonical_SMILES	O=C(C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C)Nc1ccc(cc1)F
InChI	1/C18H22FN5O2S/c1-13(25)21-18-20-10-16(27-18)11-23-6-8-24(9-7-23)12-17(26)22-15-4-2-14(19)3-5-15/h2-5,10H,6-9,11-12H2,1H3,(H,22,26)(H,20,21,25)/p+1/fC18H23FN5O2S/h21-22,24H/q+1
InChI_3D	1S/C18H22FN5O2S/c1-13(25)21-18-20-10-16(27-18)11-23-6-8-24(9-7-23)12-17(26)22-15-4-2-14(19)3-5-15/h2-5,10H,6-9,11-12H2,1H3,(H,22,26)(H,20,21,25)/p+1
AuxInfo	1/1/N:16,3,4,1,2,12,13,14,15,5,17,18,10,7,6,8,11,9,26,19,23,22,20,21,24,25,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;;s12;s13;s10;s8;s11;s5d9;s12s13s17;s14s15s18;s6s11;s9s10;d10;d11;s7;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s21;/rC:-3.517,4.0267,0;-2.1901,5.1445,0;-4.1647,4.7954,0;-2.8377,5.9132,0;.0566,-3.0829,0;-2.5331,4.2051,0;-3.8283,5.7426,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;-4.4725,6.5074,0;1.6784,-3.0831,0;-3.6865,3.5562,0;-1.6977,5.2315,0;-4.6566,4.7062,0;-2.6662,6.3829,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;
Duplicates	CHEMBL5192446_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p7.sdf