CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192446_p0 (2534826)

Formula C₁₈H₂₂FN₅O₂S

MW 391.46

InChIKey ZITGIPXSLLIGBE-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.0187

PSA 105.81

MR 110.727

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.77192

PM7_Total_Energy_ev -4670.89266

PM7_Electronic_Energy_ev -34667.64746

PM7_Dipole_Debye 8.664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 407.54

PM7_COSMO_Volue_cubic_ang 454.53

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.085221823135992

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

SMILES c1cc(ccc1NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C)F

Canonical_SMILES O=C(Nc1ccc(cc1)F)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

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)/f/h21-22H

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)

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:49nCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8661,5.5101,0;.8689,5.5101,0;-.8661,6.5153,0;.8689,6.5153,0;.0566,-3.0829,0;.0014,5.0126,0;.0014,7.023,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;1.7334,4.0126,0;.0014,8.023,0;1.6784,-3.0831,0;-1.2988,5.2595,0;1.3015,5.2595,0;-1.2999,6.764,0;1.3026,6.764,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5192446_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p0.sdf

Formula	C₁₈H₂₂FN₅O₂S
MW	391.46
InChIKey	ZITGIPXSLLIGBE-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.0187
PSA	105.81
MR	110.727
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.77192
PM7_Total_Energy_ev	-4670.89266
PM7_Electronic_Energy_ev	-34667.64746
PM7_Dipole_Debye	8.664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	407.54
PM7_COSMO_Volue_cubic_ang	454.53
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.085221823135992
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(4-fluorophenyl)acetamide
SMILES	c1cc(ccc1NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C)F
Canonical_SMILES	O=C(Nc1ccc(cc1)F)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
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)/f/h21-22H
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)
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:49nCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8661,5.5101,0;.8689,5.5101,0;-.8661,6.5153,0;.8689,6.5153,0;.0566,-3.0829,0;.0014,5.0126,0;.0014,7.023,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;1.7334,4.0126,0;.0014,8.023,0;1.6784,-3.0831,0;-1.2988,5.2595,0;1.3015,5.2595,0;-1.2999,6.764,0;1.3026,6.764,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5192446_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192446_p0.sdf