CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199539_p0 (2542517)

Formula C₂₅H₂₇ClN₄O₂S

MW 483.03

InChIKey JPAWFCZBTMSZFU-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

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 1

XLogP3 0

XLogP 5.59

logP 5.9909

PSA 91.54

MR 137.413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.09507

PM7_Total_Energy_ev -5211.77721

PM7_Electronic_Energy_ev -45669.2211

PM7_Dipole_Debye 2.22808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 490.94

PM7_COSMO_Volue_cubic_ang 563.38

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 3.6872084586735423

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

SMILES c1ccc2c(c1)c(cn2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CCN(CC5)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1cc(c2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,24,8,25,21,14,9,10,11,12,13,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d8s9;d4s9;d7;d5s12;s7;d6;s10;;;s17;s18;s17s18;;;s14;s22s23;d14;s8s11s24;s19s20s25;s16s21;d16;s12s26;s13s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.7222,4.0285,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.3118,3.219,0;2.0468,7.0965,0;3.0028,-1.2636,0;4.2511,-3.4219,0;5.172,-1.9515,0;5.103,-3.9554,0;6.0239,-2.485,0;4.2899,-2.4226,0;7.6887,-4.5512,0;7.372,-3.173,0;3.0028,2.268,0;6.8412,-4.0205,0;4.2647,3.5274,0;2.6938,1.3169,0;5.9937,-3.4897,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.2222,4.0286,0;3.7858,.5023,0;3.7623,-3.3165,0;4.0628,-3.8851,0;5.5065,-1.5799,0;4.8638,-1.5577,0;4.7673,-4.326,0;5.4089,-4.3509,0;6.5133,-2.5875,0;6.2107,-2.0212,0;3.7946,-2.4912,0;7.4233,-4.975,0;7.9541,-4.1275,0;8.1125,-4.8166,0;7.7958,-3.4384,0;7.6374,-2.7492,0;6.9482,-2.9076,0;3.4783,2.1135,0;2.5273,2.4225,0;6.5758,-4.4442,0;4.3155,-1.1,0;

Duplicates CHEMBL5199539_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p0.sdf

Formula	C₂₅H₂₇ClN₄O₂S
MW	483.03
InChIKey	JPAWFCZBTMSZFU-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
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	1
XLogP3	0
XLogP	5.59
logP	5.9909
PSA	91.54
MR	137.413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.09507
PM7_Total_Energy_ev	-5211.77721
PM7_Electronic_Energy_ev	-45669.2211
PM7_Dipole_Debye	2.22808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	490.94
PM7_COSMO_Volue_cubic_ang	563.38
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	3.6872084586735423
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CCN(CC5)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1cc(c2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,24,8,25,21,14,9,10,11,12,13,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d8s9;d4s9;d7;d5s12;s7;d6;s10;;;s17;s18;s17s18;;;s14;s22s23;d14;s8s11s24;s19s20s25;s16s21;d16;s12s26;s13s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.7222,4.0285,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.3118,3.219,0;2.0468,7.0965,0;3.0028,-1.2636,0;4.2511,-3.4219,0;5.172,-1.9515,0;5.103,-3.9554,0;6.0239,-2.485,0;4.2899,-2.4226,0;7.6887,-4.5512,0;7.372,-3.173,0;3.0028,2.268,0;6.8412,-4.0205,0;4.2647,3.5274,0;2.6938,1.3169,0;5.9937,-3.4897,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.2222,4.0286,0;3.7858,.5023,0;3.7623,-3.3165,0;4.0628,-3.8851,0;5.5065,-1.5799,0;4.8638,-1.5577,0;4.7673,-4.326,0;5.4089,-4.3509,0;6.5133,-2.5875,0;6.2107,-2.0212,0;3.7946,-2.4912,0;7.4233,-4.975,0;7.9541,-4.1275,0;8.1125,-4.8166,0;7.7958,-3.4384,0;7.6374,-2.7492,0;6.9482,-2.9076,0;3.4783,2.1135,0;2.5273,2.4225,0;6.5758,-4.4442,0;4.3155,-1.1,0;
Duplicates	CHEMBL5199539_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p0.sdf