CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187102_p0 (2528993)

Formula C₂₄H₂₆ClN₅O₂S

MW 484.01

InChIKey XGFZEONRZIUFGI-HXTKINSTNA-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 1

XLogP3 0

XLogP 5.15

logP 5.3859

PSA 104.43

MR 135.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.88786

PM7_Total_Energy_ev -5261.35872

PM7_Electronic_Energy_ev -46700.41718

PM7_Dipole_Debye 2.29799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 482.53

PM7_COSMO_Volue_cubic_ang 553.78

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 3.491574578247154

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

SMILES c1ccc2c(c1)nc(n2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CCN(CC5)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1c(nc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-27-18-5-3-4-6-19(18)30(23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)/f/h26H

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

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,16,17,18,19,7,23,24,20,12,8,9,10,11,13,14,15,33,29,25,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d7;d5s10;s7;d6;;s14;;;s16;s17;s16s17;;;s12;s21s22;s8d14;d12;s9s14s23;s18s19s24;s15s20;d15;s10s26;s11s13;s13;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:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.5896,6.5952,0;3,7.4048,0;2.7223,4.0284,0;1.736,-.0013,0;1.736,1.0058,0;3.3112,4.8365,0;3.0007,5.7871,0;3.3119,3.2189,0;2.0471,7.0964,0;3.2858,.5022,0;4.2858,.5023,0;6.7242,1.0228,0;5.6101,2.3529,0;7.4948,1.6682,0;6.3807,2.9983,0;5.7857,1.3684,0;7.4515,4.0679,0;8.8602,3.9434,0;3.0029,2.2678,0;8.0936,3.3013,0;2.6938,-.3126,0;4.2648,3.5272,0;2.6938,1.3168,0;7.327,2.6592,0;4.7857,1.3683,0;4.7858,-.3637,0;4.264,4.5318,0;2.0478,6.0918,0;1.2382,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.0896,6.5951,0;3.1545,7.8803,0;2.2223,4.0285,0;6.4729,.5905,0;7.1066,.7006,0;5.3601,2.7859,0;5.1405,2.1814,0;7.7435,1.2345,0;7.9654,1.8369,0;6.6294,3.4321,0;5.9974,3.3193,0;5.698,.8761,0;7.8348,4.389,0;7.0682,3.7469,0;7.1305,4.4513,0;8.5392,4.3267,0;9.1813,3.5601,0;9.2436,4.2645,0;3.4784,2.1133,0;2.5273,2.4224,0;8.4147,2.918,0;4.5357,1.8013,0;

Duplicates CHEMBL5187102_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p0.sdf

Formula	C₂₄H₂₆ClN₅O₂S
MW	484.01
InChIKey	XGFZEONRZIUFGI-HXTKINSTNA-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	1
XLogP3	0
XLogP	5.15
logP	5.3859
PSA	104.43
MR	135.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.88786
PM7_Total_Energy_ev	-5261.35872
PM7_Electronic_Energy_ev	-46700.41718
PM7_Dipole_Debye	2.29799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	482.53
PM7_COSMO_Volue_cubic_ang	553.78
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	3.491574578247154
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)benzimidazole-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CCN(CC5)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1c(nc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-27-18-5-3-4-6-19(18)30(23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)/f/h26H
InChI_3D	1S/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-27-18-5-3-4-6-19(18)30(23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,16,17,18,19,7,23,24,20,12,8,9,10,11,13,14,15,33,29,25,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d7;d5s10;s7;d6;;s14;;;s16;s17;s16s17;;;s12;s21s22;s8d14;d12;s9s14s23;s18s19s24;s15s20;d15;s10s26;s11s13;s13;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:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.5896,6.5952,0;3,7.4048,0;2.7223,4.0284,0;1.736,-.0013,0;1.736,1.0058,0;3.3112,4.8365,0;3.0007,5.7871,0;3.3119,3.2189,0;2.0471,7.0964,0;3.2858,.5022,0;4.2858,.5023,0;6.7242,1.0228,0;5.6101,2.3529,0;7.4948,1.6682,0;6.3807,2.9983,0;5.7857,1.3684,0;7.4515,4.0679,0;8.8602,3.9434,0;3.0029,2.2678,0;8.0936,3.3013,0;2.6938,-.3126,0;4.2648,3.5272,0;2.6938,1.3168,0;7.327,2.6592,0;4.7857,1.3683,0;4.7858,-.3637,0;4.264,4.5318,0;2.0478,6.0918,0;1.2382,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.0896,6.5951,0;3.1545,7.8803,0;2.2223,4.0285,0;6.4729,.5905,0;7.1066,.7006,0;5.3601,2.7859,0;5.1405,2.1814,0;7.7435,1.2345,0;7.9654,1.8369,0;6.6294,3.4321,0;5.9974,3.3193,0;5.698,.8761,0;7.8348,4.389,0;7.0682,3.7469,0;7.1305,4.4513,0;8.5392,4.3267,0;9.1813,3.5601,0;9.2436,4.2645,0;3.4784,2.1133,0;2.5273,2.4224,0;8.4147,2.918,0;4.5357,1.8013,0;
Duplicates	CHEMBL5187102_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p0.sdf