CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187979_s0_p0 (2529919)

Formula C₁₈H₂₁FN₄O₂S

MW 376.45

InChIKey XORLZQSCDLRCNG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.1752

PSA 102.57

MR 103.916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.17309

PM7_Total_Energy_ev -4471.93331

PM7_Electronic_Energy_ev -33653.76453

PM7_Dipole_Debye 5.53029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 389.5

PM7_COSMO_Volue_cubic_ang 436.53

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.340575777948521

OPENEYE_Name (1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-(4-fluorophenyl)piperidine-3-carboxamide

SMILES c1cc(ccc1NC(=O)C2CCCN(C2)Cc3cnc(s3)NC(=O)C)F

Canonical_SMILES CC(=O)Nc1ncc(s1)CN1CCC[C@@H](C1)C(=O)Nc1ccc(cc1)F

InChI 1/C18H21FN4O2S/c1-12(24)21-18-20-9-16(26-18)11-23-8-2-3-13(10-23)17(25)22-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,22,25)(H,20,21,24)/f/h21-22H

InChI_3D 1S/C18H21FN4O2S/c1-12(24)21-18-20-9-16(26-18)11-23-8-2-3-13(10-23)17(25)22-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,22,25)(H,20,21,24)/t13-/m0/s1

AuxInfo 1/1/N:17,12,13,3,4,1,2,14,5,15,18,11,16,7,6,8,10,9,25,19,22,21,20,24,23,26/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;s12;s12;;s10s13s15;s11;s8;s5d9;s14s15s18;s6s10;s9s11;d10;d11;s7;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;s22;/rC:4.8581,-.5628,0;4.5584,1.1461,0;5.8482,-.3892,0;5.5485,1.3197,0;-.8108,4.5957,0;4.2182,.2057,0;6.1984,.5529,0;0,4.0104,0;.4999,5.5509,0;2.5912,.7997,0;2.081,6.2581,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;3.2333,.0331,0;1.0863,6.3609,0;2.9341,1.7391,0;2.4893,5.3453,0;7.1834,.7256,0;.811,4.5959,0;4.6859,-1.0322,0;4.2369,1.529,0;6.1681,-.7735,0;5.7186,1.7899,0;-1.2861,4.4404,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;3.0618,-.4366,0;.8821,6.8174,0;

Duplicates CHEMBL5187979_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p0.sdf

Formula	C₁₈H₂₁FN₄O₂S
MW	376.45
InChIKey	XORLZQSCDLRCNG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.1752
PSA	102.57
MR	103.916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.17309
PM7_Total_Energy_ev	-4471.93331
PM7_Electronic_Energy_ev	-33653.76453
PM7_Dipole_Debye	5.53029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	389.5
PM7_COSMO_Volue_cubic_ang	436.53
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.340575777948521
OPENEYE_Name	(1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-(4-fluorophenyl)piperidine-3-carboxamide
SMILES	c1cc(ccc1NC(=O)C2CCCN(C2)Cc3cnc(s3)NC(=O)C)F
Canonical_SMILES	CC(=O)Nc1ncc(s1)CN1CCC[C@@H](C1)C(=O)Nc1ccc(cc1)F
InChI	1/C18H21FN4O2S/c1-12(24)21-18-20-9-16(26-18)11-23-8-2-3-13(10-23)17(25)22-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,22,25)(H,20,21,24)/f/h21-22H
InChI_3D	1S/C18H21FN4O2S/c1-12(24)21-18-20-9-16(26-18)11-23-8-2-3-13(10-23)17(25)22-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,22,25)(H,20,21,24)/t13-/m0/s1
AuxInfo	1/1/N:17,12,13,3,4,1,2,14,5,15,18,11,16,7,6,8,10,9,25,19,22,21,20,24,23,26/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;s12;s12;;s10s13s15;s11;s8;s5d9;s14s15s18;s6s10;s9s11;d10;d11;s7;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;s22;/rC:4.8581,-.5628,0;4.5584,1.1461,0;5.8482,-.3892,0;5.5485,1.3197,0;-.8108,4.5957,0;4.2182,.2057,0;6.1984,.5529,0;0,4.0104,0;.4999,5.5509,0;2.5912,.7997,0;2.081,6.2581,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;3.2333,.0331,0;1.0863,6.3609,0;2.9341,1.7391,0;2.4893,5.3453,0;7.1834,.7256,0;.811,4.5959,0;4.6859,-1.0322,0;4.2369,1.529,0;6.1681,-.7735,0;5.7186,1.7899,0;-1.2861,4.4404,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;3.0618,-.4366,0;.8821,6.8174,0;
Duplicates	CHEMBL5187979_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p0.sdf