CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193338_p0 (2535826)

Formula C₂₀H₂₄ClN₅O₂S

MW 433.96

InChIKey LSSGEFSNRWNBAR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.2327

PSA 104.43

MR 117.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.70194

PM7_Total_Energy_ev -4742.73911

PM7_Electronic_Energy_ev -38501.29456

PM7_Dipole_Debye 3.12948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 447.67

PM7_COSMO_Volue_cubic_ang 502.76

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 3.7369899742194215

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

SMILES c1cc(sc1c2cc(no2)Cn3ccc(n3)C(=O)NC4CCN(CC4)C(C)C)Cl

Canonical_SMILES CC(N1CCC(CC1)NC(=O)c1ccn(n1)Cc1noc(c1)c1ccc(s1)Cl)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)/f/h22H

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)

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:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;1,3.7604,0;-1,3.7604,0;2.0992,-5.5474,0;0,3.7604,0;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;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2.598,-5.5121,0;1.6005,-5.5827,0;0,4.2604,0;1.6161,-1.2553,0;

Duplicates CHEMBL5193338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p0.sdf

Formula	C₂₀H₂₄ClN₅O₂S
MW	433.96
InChIKey	LSSGEFSNRWNBAR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.2327
PSA	104.43
MR	117.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.70194
PM7_Total_Energy_ev	-4742.73911
PM7_Electronic_Energy_ev	-38501.29456
PM7_Dipole_Debye	3.12948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	447.67
PM7_COSMO_Volue_cubic_ang	502.76
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	3.7369899742194215
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)pyrazole-3-carboxamide
SMILES	c1cc(sc1c2cc(no2)Cn3ccc(n3)C(=O)NC4CCN(CC4)C(C)C)Cl
Canonical_SMILES	CC(N1CCC(CC1)NC(=O)c1ccn(n1)Cc1noc(c1)c1ccc(s1)Cl)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)/f/h22H
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)
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:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;1,3.7604,0;-1,3.7604,0;2.0992,-5.5474,0;0,3.7604,0;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;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2.598,-5.5121,0;1.6005,-5.5827,0;0,4.2604,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5193338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193338_p0.sdf