CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192536_p0 (2534931)

Formula C₂₄H₂₆ClN₅O₂S

MW 484.01

InChIKey ZRKRAKQLRZOXQY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

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 4.59

logP 5.3859

PSA 104.43

MR 135.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.77816

PM7_Total_Energy_ev -5261.29816

PM7_Electronic_Energy_ev -48810.35471

PM7_Dipole_Debye 3.95232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 460.98

PM7_COSMO_Volue_cubic_ang 568.14

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 3.479243765415182

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

SMILES c1cc2cc(n(c2nc1)Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CCN(CC5)C(C)C

Canonical_SMILES CC(N1CCC(CC1)NC(=O)c1cc2c(n1Cc1noc(c1)c1ccc(s1)Cl)nccc2)C

InChI 1/C24H26ClN5O2S/c1-15(2)29-10-7-17(8-11-29)27-24(31)19-12-16-4-3-9-26-23(16)30(19)14-18-13-20(32-28-18)21-5-6-22(25)33-21/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C24H26ClN5O2S/c1-15(2)29-10-7-17(8-11-29)27-24(31)19-12-16-4-3-9-26-23(16)30(19)14-18-13-20(32-28-18)21-5-6-22(25)33-21/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,27,31)

AuxInfo 1/1/N:21,22,1,2,3,4,16,17,7,18,19,5,6,23,24,8,20,12,11,9,10,14,13,15,33,25,29,26,28,27,30,31,32/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;s2s5;d6;d3s9;d5;s6;d8;d4;s11;;;s16;s17;s16s17;;;s12;s21s22;d7s13;d12;s11s13s23;s18s19s24;s15s20;d15;s9s26;s10s14;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;/rC:;.868,.5079,0;3.5892,-6.5969,0;2.9995,-7.4064,0;2.6938,.311,0;2.7221,-4.03,0;0,-1.0058,0;1.736,0,0;3.3109,-4.8382,0;3.0003,-5.7887,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.736,-1.0071,0;2.0466,-7.098,0;4.2858,-.5035,0;3.1421,2.5178,0;4.851,2.2183,0;3.3156,3.5079,0;5.0246,3.2084,0;3.9107,1.878,0;4.7325,6.5669,0;3.5749,5.7546,0;3.0028,-2.2695,0;4.5598,5.5819,0;.868,-1.5037,0;4.2646,-3.5289,0;2.6938,-1.3184,0;4.2577,3.8582,0;4.7857,.3625,0;4.7859,-1.3695,0;4.2638,-4.5335,0;2.0474,-6.0934,0;1.2376,-7.6859,0;-.4337,.2487,0;.868,1.0079,0;4.0892,-6.5969,0;3.154,-7.8819,0;2.8483,.7865,0;2.2221,-4.0301,0;-.4327,-1.2564,0;2.8934,2.084,0;2.6719,2.6879,0;5.351,2.2183,0;4.9374,1.7258,0;2.8156,3.5064,0;3.2263,3.9999,0;5.2758,3.6407,0;5.4942,3.0369,0;3.5283,1.5558,0;4.24,6.6532,0;5.225,6.4806,0;4.8188,7.0594,0;3.4885,5.2621,0;3.6612,6.2471,0;3.0824,5.8409,0;3.4783,-2.115,0;2.5272,-2.424,0;5.0523,5.4956,0;5.2857,.3625,0;

Duplicates CHEMBL5192536_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p0.sdf

Formula	C₂₄H₂₆ClN₅O₂S
MW	484.01
InChIKey	ZRKRAKQLRZOXQY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
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	4.59
logP	5.3859
PSA	104.43
MR	135.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.77816
PM7_Total_Energy_ev	-5261.29816
PM7_Electronic_Energy_ev	-48810.35471
PM7_Dipole_Debye	3.95232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	460.98
PM7_COSMO_Volue_cubic_ang	568.14
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	3.479243765415182
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1cc2cc(n(c2nc1)Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CCN(CC5)C(C)C
Canonical_SMILES	CC(N1CCC(CC1)NC(=O)c1cc2c(n1Cc1noc(c1)c1ccc(s1)Cl)nccc2)C
InChI	1/C24H26ClN5O2S/c1-15(2)29-10-7-17(8-11-29)27-24(31)19-12-16-4-3-9-26-23(16)30(19)14-18-13-20(32-28-18)21-5-6-22(25)33-21/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C24H26ClN5O2S/c1-15(2)29-10-7-17(8-11-29)27-24(31)19-12-16-4-3-9-26-23(16)30(19)14-18-13-20(32-28-18)21-5-6-22(25)33-21/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,27,31)
AuxInfo	1/1/N:21,22,1,2,3,4,16,17,7,18,19,5,6,23,24,8,20,12,11,9,10,14,13,15,33,25,29,26,28,27,30,31,32/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;s2s5;d6;d3s9;d5;s6;d8;d4;s11;;;s16;s17;s16s17;;;s12;s21s22;d7s13;d12;s11s13s23;s18s19s24;s15s20;d15;s9s26;s10s14;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;/rC:;.868,.5079,0;3.5892,-6.5969,0;2.9995,-7.4064,0;2.6938,.311,0;2.7221,-4.03,0;0,-1.0058,0;1.736,0,0;3.3109,-4.8382,0;3.0003,-5.7887,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.736,-1.0071,0;2.0466,-7.098,0;4.2858,-.5035,0;3.1421,2.5178,0;4.851,2.2183,0;3.3156,3.5079,0;5.0246,3.2084,0;3.9107,1.878,0;4.7325,6.5669,0;3.5749,5.7546,0;3.0028,-2.2695,0;4.5598,5.5819,0;.868,-1.5037,0;4.2646,-3.5289,0;2.6938,-1.3184,0;4.2577,3.8582,0;4.7857,.3625,0;4.7859,-1.3695,0;4.2638,-4.5335,0;2.0474,-6.0934,0;1.2376,-7.6859,0;-.4337,.2487,0;.868,1.0079,0;4.0892,-6.5969,0;3.154,-7.8819,0;2.8483,.7865,0;2.2221,-4.0301,0;-.4327,-1.2564,0;2.8934,2.084,0;2.6719,2.6879,0;5.351,2.2183,0;4.9374,1.7258,0;2.8156,3.5064,0;3.2263,3.9999,0;5.2758,3.6407,0;5.4942,3.0369,0;3.5283,1.5558,0;4.24,6.6532,0;5.225,6.4806,0;4.8188,7.0594,0;3.4885,5.2621,0;3.6612,6.2471,0;3.0824,5.8409,0;3.4783,-2.115,0;2.5272,-2.424,0;5.0523,5.4956,0;5.2857,.3625,0;
Duplicates	CHEMBL5192536_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p0.sdf