CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194849_p0 (2537494)

Formula C₂₁H₂₅ClN₄O₂S

MW 432.97

InChIKey ATLGHKYQBCFBNA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.8377

PSA 91.54

MR 119.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.23649

PM7_Total_Energy_ev -4693.6246

PM7_Electronic_Energy_ev -37646.67317

PM7_Dipole_Debye 0.63152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 450.25

PM7_COSMO_Volue_cubic_ang 507.3

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 6.932

PM7_Global_Hardness_ev 3.466

PM7_Global_Softness_ev 0.28851702250432776

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.8665

PM7_Electrophilicity_ev 3.7110767455279863

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

SMILES c1cc(sc1c2cc(no2)Cn3ccc(c3)C(=O)NC4CCN(CC4)C(C)C)Cl

Canonical_SMILES CC(N1CCC(CC1)NC(=O)c1ccn(c1)Cc1noc(c1)c1ccc(s1)Cl)C

InChI 1/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)

AuxInfo 1/1/N:18,19,1,2,3,13,14,5,15,16,4,6,20,21,7,17,10,8,9,11,12,29,25,22,23,24,26,27,28/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;;s3d6;d4;d1s8;s4;d2;s7;;;s13;s14;s13s14;;;s10;s18s19;d10;s5s6s20;s15s16s21;s12s17;d12;s8s22;s9s11;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;/rC:7.7399,-5.9656,0;8.1105,-6.896,0;1.1783,-4.0189,0;5.1059,-5.3311,0;2.0265,-4.5484,0;2.4218,-2.9776,0;1.4227,-3.0477,0;6.1035,-5.2637,0;6.7422,-6.0331,0;4.7353,-4.4007,0;7.3416,-7.5379,0;.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;3.7659,-4.1552,0;0,3.7604,0;5.5041,-3.7588,0;2.7965,-3.9097,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;6.3536,-4.295,0;6.4921,-7.0017,0;7.4079,-8.5357,0;8.0064,-5.5426,0;8.5952,-7.0188,0;.7145,-4.2058,0;4.8394,-5.7542,0;2.0601,-5.0473,0;2.6871,-2.5538,0;-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;3.8886,-3.6705,0;3.6431,-4.6399,0;0,4.2604,0;1.6161,-1.2553,0;

Duplicates CHEMBL5194849_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p0.sdf

Formula	C₂₁H₂₅ClN₄O₂S
MW	432.97
InChIKey	ATLGHKYQBCFBNA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.8377
PSA	91.54
MR	119.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.23649
PM7_Total_Energy_ev	-4693.6246
PM7_Electronic_Energy_ev	-37646.67317
PM7_Dipole_Debye	0.63152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	450.25
PM7_COSMO_Volue_cubic_ang	507.3
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	6.932
PM7_Global_Hardness_ev	3.466
PM7_Global_Softness_ev	0.28851702250432776
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.8665
PM7_Electrophilicity_ev	3.7110767455279863
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)pyrrole-3-carboxamide
SMILES	c1cc(sc1c2cc(no2)Cn3ccc(c3)C(=O)NC4CCN(CC4)C(C)C)Cl
Canonical_SMILES	CC(N1CCC(CC1)NC(=O)c1ccn(c1)Cc1noc(c1)c1ccc(s1)Cl)C
InChI	1/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)
AuxInfo	1/1/N:18,19,1,2,3,13,14,5,15,16,4,6,20,21,7,17,10,8,9,11,12,29,25,22,23,24,26,27,28/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;;s3d6;d4;d1s8;s4;d2;s7;;;s13;s14;s13s14;;;s10;s18s19;d10;s5s6s20;s15s16s21;s12s17;d12;s8s22;s9s11;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;/rC:7.7399,-5.9656,0;8.1105,-6.896,0;1.1783,-4.0189,0;5.1059,-5.3311,0;2.0265,-4.5484,0;2.4218,-2.9776,0;1.4227,-3.0477,0;6.1035,-5.2637,0;6.7422,-6.0331,0;4.7353,-4.4007,0;7.3416,-7.5379,0;.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;3.7659,-4.1552,0;0,3.7604,0;5.5041,-3.7588,0;2.7965,-3.9097,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;6.3536,-4.295,0;6.4921,-7.0017,0;7.4079,-8.5357,0;8.0064,-5.5426,0;8.5952,-7.0188,0;.7145,-4.2058,0;4.8394,-5.7542,0;2.0601,-5.0473,0;2.6871,-2.5538,0;-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;3.8886,-3.6705,0;3.6431,-4.6399,0;0,4.2604,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5194849_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p0.sdf