CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195515_p7 (2538246)

Formula C₁₉H₂₂ClN₄O₂S

MW 405.92

InChIKey PGZPFMIVALUYRH-FGZUFIGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

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 2.28

logP 4.2139

PSA 103.77

MR 114.264

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.43484

PM7_Total_Energy_ev -4402.91048

PM7_Electronic_Energy_ev -33544.99664

PM7_Dipole_Debye 18.01009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev -4.407

PM7_COSMO_Area_square_ang 417.98

PM7_COSMO_Volue_cubic_ang 469.36

PM7_Electron_Affinity_ev 4.407

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 6.594

PM7_Global_Hardness_ev 3.297

PM7_Global_Softness_ev 0.3033060357901122

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.82425

PM7_Electrophilicity_ev 9.000851683348499

OPENEYE_Name 2-[1-[(2-acetamidothiazol-5-yl)methyl]piperidin-1-ium-4-ylidene]-~{N}-(4-chlorophenyl)acetamide

SMILES c1cc(ccc1NC(=O)C=C2CC[NH+](CC2)Cc3cnc(s3)NC(=O)C)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)/C=C/1CC[N@H+](CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)/p+1/fC19H22ClN4O2S/h22-24H/q+1

InChI_3D 1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)/p+1

AuxInfo 1/1/N:18,3,4,1,2,14,15,16,17,11,5,19,13,10,7,6,8,12,9,27,20,23,22,21,25,24,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;s8;s5d9;s16s17s19;s6s12;s9s13;d12;d13;s8s9;s7;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s23;s21;/rC:2.5966,-2.4975,0;1.7291,-4,0;3.4672,-3.0001,0;2.5997,-4.5026,0;2.769,4.0388,0;1.7321,-3,0;3.4731,-4.0052,0;1.7718,4.1135,0;2.382,5.6138,0;;0,-1,0;.866,-1.5,0;1.6285,7.1733,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;.866,-2.5,0;2.4555,6.6111,0;1.7321,-1,0;.7281,6.7383,0;1.5288,5.0838,0;4.3391,-4.5052,0;2.5959,-1.9975,0;1.2958,-4.2494,0;3.8995,-2.7488,0;2.5982,-5.0026,0;3.0324,3.6138,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;.433,-2.75,0;2.9057,6.8286,0;-.3221,2.3928,0;

Duplicates CHEMBL5195515_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p7.sdf

Formula	C₁₉H₂₂ClN₄O₂S
MW	405.92
InChIKey	PGZPFMIVALUYRH-FGZUFIGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
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	2.28
logP	4.2139
PSA	103.77
MR	114.264
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.43484
PM7_Total_Energy_ev	-4402.91048
PM7_Electronic_Energy_ev	-33544.99664
PM7_Dipole_Debye	18.01009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	-4.407
PM7_COSMO_Area_square_ang	417.98
PM7_COSMO_Volue_cubic_ang	469.36
PM7_Electron_Affinity_ev	4.407
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	6.594
PM7_Global_Hardness_ev	3.297
PM7_Global_Softness_ev	0.3033060357901122
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.82425
PM7_Electrophilicity_ev	9.000851683348499
OPENEYE_Name	2-[1-[(2-acetamidothiazol-5-yl)methyl]piperidin-1-ium-4-ylidene]-~{N}-(4-chlorophenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C=C2CC[NH+](CC2)Cc3cnc(s3)NC(=O)C)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)/C=C/1CC[N@H+](CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)/p+1/fC19H22ClN4O2S/h22-24H/q+1
InChI_3D	1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)/p+1
AuxInfo	1/1/N:18,3,4,1,2,14,15,16,17,11,5,19,13,10,7,6,8,12,9,27,20,23,22,21,25,24,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;s8;s5d9;s16s17s19;s6s12;s9s13;d12;d13;s8s9;s7;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s23;s21;/rC:2.5966,-2.4975,0;1.7291,-4,0;3.4672,-3.0001,0;2.5997,-4.5026,0;2.769,4.0388,0;1.7321,-3,0;3.4731,-4.0052,0;1.7718,4.1135,0;2.382,5.6138,0;;0,-1,0;.866,-1.5,0;1.6285,7.1733,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;.866,-2.5,0;2.4555,6.6111,0;1.7321,-1,0;.7281,6.7383,0;1.5288,5.0838,0;4.3391,-4.5052,0;2.5959,-1.9975,0;1.2958,-4.2494,0;3.8995,-2.7488,0;2.5982,-5.0026,0;3.0324,3.6138,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;.433,-2.75,0;2.9057,6.8286,0;-.3221,2.3928,0;
Duplicates	CHEMBL5195515_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p7.sdf