CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187979_s0_p7 (2529920)

Formula C₁₈H₂₂FN₄O₂S

MW 377.46

InChIKey XORLZQSCDLRCNG-ORMACRELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.3894

PSA 103.77

MR 104.879

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.97309

PM7_Total_Energy_ev -4479.20556

PM7_Electronic_Energy_ev -33410.34622

PM7_Dipole_Debye 11.96411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.414

PM7_LUMO_Energy_ev -4.321

PM7_COSMO_Area_square_ang 393.45

PM7_COSMO_Volue_cubic_ang 439.94

PM7_Electron_Affinity_ev 4.321

PM7_Ionization_Energy_ev 11.414

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -7.8675

PM7_Electronigativity_ev 7.8675

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 8.726569328915833

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

SMILES c1cc(ccc1NC(=O)C2CCC[NH+](C2)Cc3cnc(s3)NC(=O)C)F

Canonical_SMILES CC(=O)Nc1ncc(s1)C[N@@H+]1CCC[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)/p+1/fC18H22FN4O2S/h21-23H/q+1

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)/p+1/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:48cCCCCCCCCCCCCCCCCCCNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:4.8581,-.5628,0;4.5584,1.1461,0;5.8482,-.3892,0;5.5485,1.3197,0;2.769,4.0388,0;4.2182,.2057,0;6.1984,.5529,0;1.7718,4.1135,0;2.382,5.6138,0;2.5912,.7997,0;1.6285,7.1733,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;3.2333,.0331,0;2.4555,6.6111,0;2.9341,1.7391,0;.7281,6.7383,0;7.1834,.7256,0;1.5288,5.0838,0;4.6859,-1.0322,0;4.2369,1.529,0;6.1681,-.7735,0;5.7186,1.7899,0;3.0324,3.6138,0;-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;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;3.0618,-.4366,0;2.9057,6.8286,0;-.3221,2.3928,0;

Duplicates CHEMBL5187979_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p7.sdf

Formula	C₁₈H₂₂FN₄O₂S
MW	377.46
InChIKey	XORLZQSCDLRCNG-ORMACRELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.3894
PSA	103.77
MR	104.879
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.97309
PM7_Total_Energy_ev	-4479.20556
PM7_Electronic_Energy_ev	-33410.34622
PM7_Dipole_Debye	11.96411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.414
PM7_LUMO_Energy_ev	-4.321
PM7_COSMO_Area_square_ang	393.45
PM7_COSMO_Volue_cubic_ang	439.94
PM7_Electron_Affinity_ev	4.321
PM7_Ionization_Energy_ev	11.414
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-7.8675
PM7_Electronigativity_ev	7.8675
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	8.726569328915833
OPENEYE_Name	(1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-(4-fluorophenyl)piperidin-1-ium-3-carboxamide
SMILES	c1cc(ccc1NC(=O)C2CCC[NH+](C2)Cc3cnc(s3)NC(=O)C)F
Canonical_SMILES	CC(=O)Nc1ncc(s1)C[N@@H+]1CCC[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)/p+1/fC18H22FN4O2S/h21-23H/q+1
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)/p+1/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:48cCCCCCCCCCCCCCCCCCCNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:4.8581,-.5628,0;4.5584,1.1461,0;5.8482,-.3892,0;5.5485,1.3197,0;2.769,4.0388,0;4.2182,.2057,0;6.1984,.5529,0;1.7718,4.1135,0;2.382,5.6138,0;2.5912,.7997,0;1.6285,7.1733,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;3.2333,.0331,0;2.4555,6.6111,0;2.9341,1.7391,0;.7281,6.7383,0;7.1834,.7256,0;1.5288,5.0838,0;4.6859,-1.0322,0;4.2369,1.529,0;6.1681,-.7735,0;5.7186,1.7899,0;3.0324,3.6138,0;-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;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;3.0618,-.4366,0;2.9057,6.8286,0;-.3221,2.3928,0;
Duplicates	CHEMBL5187979_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187979_s0_p7.sdf