CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193338_p7 (2535827)

Formula C₂₀H₂₅ClN₅O₂S

MW 434.96

InChIKey LSSGEFSNRWNBAR-MOPJQJBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.4469

PSA 105.63

MR 118.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.78176

PM7_Total_Energy_ev -4750.12372

PM7_Electronic_Energy_ev -38496.5626

PM7_Dipole_Debye 28.30699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.03

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 448.2

PM7_COSMO_Volue_cubic_ang 504.33

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 11.03

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 7.227229641364433

OPENEYE_Name 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide

SMILES c1cc(sc1c2cc(no2)Cn3ccc(n3)C(=O)NC4CC[NH+](CC4)C(C)C)Cl

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1ccc(n1)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C20H24ClN5O2S/c1-13(2)25-8-5-14(6-9-25)22-20(27)16-7-10-26(23-16)12-15-11-17(28-24-15)18-3-4-19(21)29-18/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,27)/p+1/fC20H25ClN5O2S/h22,25H/q+1

InChI_3D 1S/C20H24ClN5O2S/c1-13(2)25-8-5-14(6-9-25)22-20(27)16-7-10-26(23-16)12-15-11-17(28-24-15)18-3-4-19(21)29-18/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,27)/p+1

AuxInfo 1/1/N:17,18,1,2,12,13,3,14,15,5,4,19,20,16,9,8,6,7,10,11,29,25,21,22,24,23,26,27,28/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d4;d1s6;s3;s4;d2;s8;;;s12;s13;s12s13;;;s9;s17s18;d8;d9;s5s19s21;s14s15s20;s11s16;d11;s6s22;s7s10;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s25;s24;/rC:1.6252,-9.8885,0;.8578,-10.532,0;2.42,-2.9759,0;1.4024,-7.1884,0;2.7947,-3.9047,0;1.7791,-8.1146,0;1.2485,-8.9623,0;1.4227,-3.0477,0;2.1698,-6.5449,0;.0073,-10.003,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;2.0992,-5.5474,0;-1.1275,3.3488,0;1.1768,-4.0174,0;3.0203,-7.0739,0;2.0286,-4.5499,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;2.7773,-8.0487,0;.2503,-9.0283,0;-.9195,-10.3786,0;2.1105,-10.009,0;.8931,-11.0308,0;2.6847,-2.5517,0;.9172,-7.0679,0;3.2799,-4.0253,0;-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;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.598,-5.5121,0;1.6005,-5.5827,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5193338_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p7.sdf

Formula	C₂₀H₂₅ClN₅O₂S
MW	434.96
InChIKey	LSSGEFSNRWNBAR-MOPJQJBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.4469
PSA	105.63
MR	118.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.78176
PM7_Total_Energy_ev	-4750.12372
PM7_Electronic_Energy_ev	-38496.5626
PM7_Dipole_Debye	28.30699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.03
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	448.2
PM7_COSMO_Volue_cubic_ang	504.33
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	11.03
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	7.227229641364433
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide
SMILES	c1cc(sc1c2cc(no2)Cn3ccc(n3)C(=O)NC4CC[NH+](CC4)C(C)C)Cl
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1ccc(n1)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C20H24ClN5O2S/c1-13(2)25-8-5-14(6-9-25)22-20(27)16-7-10-26(23-16)12-15-11-17(28-24-15)18-3-4-19(21)29-18/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,27)/p+1/fC20H25ClN5O2S/h22,25H/q+1
InChI_3D	1S/C20H24ClN5O2S/c1-13(2)25-8-5-14(6-9-25)22-20(27)16-7-10-26(23-16)12-15-11-17(28-24-15)18-3-4-19(21)29-18/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,27)/p+1
AuxInfo	1/1/N:17,18,1,2,12,13,3,14,15,5,4,19,20,16,9,8,6,7,10,11,29,25,21,22,24,23,26,27,28/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d4;d1s6;s3;s4;d2;s8;;;s12;s13;s12s13;;;s9;s17s18;d8;d9;s5s19s21;s14s15s20;s11s16;d11;s6s22;s7s10;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s25;s24;/rC:1.6252,-9.8885,0;.8578,-10.532,0;2.42,-2.9759,0;1.4024,-7.1884,0;2.7947,-3.9047,0;1.7791,-8.1146,0;1.2485,-8.9623,0;1.4227,-3.0477,0;2.1698,-6.5449,0;.0073,-10.003,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;2.0992,-5.5474,0;-1.1275,3.3488,0;1.1768,-4.0174,0;3.0203,-7.0739,0;2.0286,-4.5499,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;2.7773,-8.0487,0;.2503,-9.0283,0;-.9195,-10.3786,0;2.1105,-10.009,0;.8931,-11.0308,0;2.6847,-2.5517,0;.9172,-7.0679,0;3.2799,-4.0253,0;-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;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.598,-5.5121,0;1.6005,-5.5827,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5193338_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p7.sdf