CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187102_p7 (2528994)

Formula C₂₄H₂₇ClN₅O₂S

MW 485.02

InChIKey XGFZEONRZIUFGI-UCRHDHMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.6001

PSA 105.63

MR 136.171

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.4099

PM7_Total_Energy_ev -5268.62646

PM7_Electronic_Energy_ev -47139.14449

PM7_Dipole_Debye 25.22498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 484.17

PM7_COSMO_Volue_cubic_ang 560.29

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.25

PM7_Electronigativity_ev 7.25

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 7.166962094355059

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

SMILES c1ccc2c(c1)nc(n2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1c(nc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC24H27ClN5O2S/h26,29H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;7.4742,1.0228,0;6.3601,2.3529,0;8.2448,1.6682,0;7.1307,2.9983,0;6.5357,1.3684,0;10.827,2.6514,0;9.8298,3.6542,0;3.0029,2.2678,0;9.827,2.6542,0;2.6938,-.3126,0;4.2648,3.5272,0;2.6938,1.3168,0;8.077,2.6593,0;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;7.2229,.5905,0;7.8566,.7007,0;6.1101,2.7859,0;5.8905,2.1814,0;8.4935,1.2345,0;8.7154,1.837,0;7.3794,3.4321,0;6.7474,3.3193,0;6.448,.8762,0;10.8255,2.1514,0;10.8284,3.1514,0;11.327,2.6499,0;10.3298,3.6528,0;9.3299,3.6557,0;9.8313,4.1542,0;3.4784,2.1133,0;2.5273,2.4224,0;9.8255,2.1542,0;4.5357,1.8013,0;8.1633,3.1518,0;

Duplicates CHEMBL5187102_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p7.sdf

Formula	C₂₄H₂₇ClN₅O₂S
MW	485.02
InChIKey	XGFZEONRZIUFGI-UCRHDHMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.6001
PSA	105.63
MR	136.171
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.4099
PM7_Total_Energy_ev	-5268.62646
PM7_Electronic_Energy_ev	-47139.14449
PM7_Dipole_Debye	25.22498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	484.17
PM7_COSMO_Volue_cubic_ang	560.29
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.25
PM7_Electronigativity_ev	7.25
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	7.166962094355059
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)benzimidazole-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1c(nc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC24H27ClN5O2S/h26,29H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;7.4742,1.0228,0;6.3601,2.3529,0;8.2448,1.6682,0;7.1307,2.9983,0;6.5357,1.3684,0;10.827,2.6514,0;9.8298,3.6542,0;3.0029,2.2678,0;9.827,2.6542,0;2.6938,-.3126,0;4.2648,3.5272,0;2.6938,1.3168,0;8.077,2.6593,0;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;7.2229,.5905,0;7.8566,.7007,0;6.1101,2.7859,0;5.8905,2.1814,0;8.4935,1.2345,0;8.7154,1.837,0;7.3794,3.4321,0;6.7474,3.3193,0;6.448,.8762,0;10.8255,2.1514,0;10.8284,3.1514,0;11.327,2.6499,0;10.3298,3.6528,0;9.3299,3.6557,0;9.8313,4.1542,0;3.4784,2.1133,0;2.5273,2.4224,0;9.8255,2.1542,0;4.5357,1.8013,0;8.1633,3.1518,0;
Duplicates	CHEMBL5187102_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187102_p7.sdf