CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192536_p7 (2534932)

Formula C₂₄H₂₇ClN₅O₂S

MW 485.02

InChIKey ZRKRAKQLRZOXQY-NVLDSOGRNA-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 0

XLogP3 0

XLogP 4.59

logP 5.6001

PSA 105.63

MR 136.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.72163

PM7_Total_Energy_ev -5268.6093

PM7_Electronic_Energy_ev -49753.94424

PM7_Dipole_Debye 18.58379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.967

PM7_LUMO_Energy_ev -3.631

PM7_COSMO_Area_square_ang 454.75

PM7_COSMO_Volue_cubic_ang 570.49

PM7_Electron_Affinity_ev 3.631

PM7_Ionization_Energy_ev 10.967

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -7.299

PM7_Electronigativity_ev 7.299

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 7.26218661395856

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

SMILES c1cc2cc(n(c2nc1)Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1c(cc2c1nccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)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)/p+1/fC24H27ClN5O2S/h27,29H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;7.4742,.017,0;6.3601,1.3471,0;8.2448,.6624,0;7.1307,1.9925,0;6.5357,.3626,0;10.827,1.6456,0;9.8298,2.6484,0;3.0028,-2.2695,0;9.827,1.6484,0;.868,-1.5037,0;4.2646,-3.5289,0;2.6938,-1.3184,0;8.077,1.6535,0;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;7.2229,-.4153,0;7.8566,-.3051,0;6.1101,1.7801,0;5.8905,1.1756,0;8.4935,.2287,0;8.7154,.8312,0;7.3794,2.4263,0;6.7474,2.3135,0;6.448,-.1296,0;10.8255,1.1456,0;10.8284,2.1456,0;11.327,1.6441,0;10.3298,2.647,0;9.3299,2.6499,0;9.8313,3.1484,0;3.4783,-2.115,0;2.5272,-2.424,0;9.8255,1.1484,0;4.5357,.7955,0;8.1633,2.146,0;

Duplicates CHEMBL5192536_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p7.sdf

Formula	C₂₄H₂₇ClN₅O₂S
MW	485.02
InChIKey	ZRKRAKQLRZOXQY-NVLDSOGRNA-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	0
XLogP3	0
XLogP	4.59
logP	5.6001
PSA	105.63
MR	136.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.72163
PM7_Total_Energy_ev	-5268.6093
PM7_Electronic_Energy_ev	-49753.94424
PM7_Dipole_Debye	18.58379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.967
PM7_LUMO_Energy_ev	-3.631
PM7_COSMO_Area_square_ang	454.75
PM7_COSMO_Volue_cubic_ang	570.49
PM7_Electron_Affinity_ev	3.631
PM7_Ionization_Energy_ev	10.967
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-7.299
PM7_Electronigativity_ev	7.299
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	7.26218661395856
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1cc2cc(n(c2nc1)Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1c(cc2c1nccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)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)/p+1/fC24H27ClN5O2S/h27,29H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;7.4742,.017,0;6.3601,1.3471,0;8.2448,.6624,0;7.1307,1.9925,0;6.5357,.3626,0;10.827,1.6456,0;9.8298,2.6484,0;3.0028,-2.2695,0;9.827,1.6484,0;.868,-1.5037,0;4.2646,-3.5289,0;2.6938,-1.3184,0;8.077,1.6535,0;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;7.2229,-.4153,0;7.8566,-.3051,0;6.1101,1.7801,0;5.8905,1.1756,0;8.4935,.2287,0;8.7154,.8312,0;7.3794,2.4263,0;6.7474,2.3135,0;6.448,-.1296,0;10.8255,1.1456,0;10.8284,2.1456,0;11.327,1.6441,0;10.3298,2.647,0;9.3299,2.6499,0;9.8313,3.1484,0;3.4783,-2.115,0;2.5272,-2.424,0;9.8255,1.1484,0;4.5357,.7955,0;8.1633,2.146,0;
Duplicates	CHEMBL5192536_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192536_p7.sdf