CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196847 (2539686)

Formula C₁₇H₂₂BrN₅O₂S

MW 440.36

InChIKey NYBPGFHSKRZDCX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.28328

PSA 117.57

MR 111.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.11633

PM7_Total_Energy_ev -4305.16735

PM7_Electronic_Energy_ev -32604.2665

PM7_Dipole_Debye 8.69881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 417.42

PM7_COSMO_Volue_cubic_ang 462.26

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.3975

PM7_Electronigativity_ev 5.3975

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.6714563642091997

OPENEYE_Name (3~{S})-~{N}-[5-(5-bromopentanoyl)-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]-1-cyano-pyrrolidine-3-carboxamide

SMILES C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)CCCCBr

Canonical_SMILES BrCCCCC(=O)N1CCc2c(C1)sc(n2)NC(=O)[C@H]1CCN(C1)C#N

InChI 1/C17H22BrN5O2S/c18-6-2-1-3-15(24)23-8-5-13-14(10-23)26-17(20-13)21-16(25)12-4-7-22(9-12)11-19/h12H,1-10H2,(H,20,21,25)/f/h21H

InChI_3D 1S/C17H22BrN5O2S/c18-6-2-1-3-15(24)23-8-5-13-14(10-23)26-17(20-13)21-16(25)12-4-7-22(9-12)11-19/h12H,1-10H2,(H,20,21,25)/t12-/m0/s1

AuxInfo 1/1/N:15,16,14,9,7,17,11,10,12,8,1,13,2,3,6,5,4,26,18,19,22,20,21,24,23,25/F:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2;s3;;s7;s9;;s5s9s12;s6;s14;s15;s16;t1;s2d4;s1s11s12;s6s8s10;s4s5;d5;d6;s3s4;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:7.5593,3.7496,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;6.5357,1.3685,0;-1.732,1.0007,0;-2.5966,.4981,0;-3.4611,-.0044,0;-4.3257,-.507,0;7.7703,4.7271,0;2.6938,-.3125,0;7.3484,2.772,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-.8705,2.5032,0;2.6938,1.3169,0;-5.1902,-1.0095,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;6.4831,.8713,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.7124,.4278,0;-3.2099,-.4367,0;-4.0744,-.9393,0;-4.577,-.0747,0;4.5358,.0694,0;

Duplicates CHEMBL5196847

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196847.sdf

Formula	C₁₇H₂₂BrN₅O₂S
MW	440.36
InChIKey	NYBPGFHSKRZDCX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.28328
PSA	117.57
MR	111.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.11633
PM7_Total_Energy_ev	-4305.16735
PM7_Electronic_Energy_ev	-32604.2665
PM7_Dipole_Debye	8.69881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	417.42
PM7_COSMO_Volue_cubic_ang	462.26
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.3975
PM7_Electronigativity_ev	5.3975
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.6714563642091997
OPENEYE_Name	(3~{S})-~{N}-[5-(5-bromopentanoyl)-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]-1-cyano-pyrrolidine-3-carboxamide
SMILES	C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)CCCCBr
Canonical_SMILES	BrCCCCC(=O)N1CCc2c(C1)sc(n2)NC(=O)[C@H]1CCN(C1)C#N
InChI	1/C17H22BrN5O2S/c18-6-2-1-3-15(24)23-8-5-13-14(10-23)26-17(20-13)21-16(25)12-4-7-22(9-12)11-19/h12H,1-10H2,(H,20,21,25)/f/h21H
InChI_3D	1S/C17H22BrN5O2S/c18-6-2-1-3-15(24)23-8-5-13-14(10-23)26-17(20-13)21-16(25)12-4-7-22(9-12)11-19/h12H,1-10H2,(H,20,21,25)/t12-/m0/s1
AuxInfo	1/1/N:15,16,14,9,7,17,11,10,12,8,1,13,2,3,6,5,4,26,18,19,22,20,21,24,23,25/F:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2;s3;;s7;s9;;s5s9s12;s6;s14;s15;s16;t1;s2d4;s1s11s12;s6s8s10;s4s5;d5;d6;s3s4;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:7.5593,3.7496,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;6.5357,1.3685,0;-1.732,1.0007,0;-2.5966,.4981,0;-3.4611,-.0044,0;-4.3257,-.507,0;7.7703,4.7271,0;2.6938,-.3125,0;7.3484,2.772,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-.8705,2.5032,0;2.6938,1.3169,0;-5.1902,-1.0095,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;6.4831,.8713,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.7124,.4278,0;-3.2099,-.4367,0;-4.0744,-.9393,0;-4.577,-.0747,0;4.5358,.0694,0;
Duplicates	CHEMBL5196847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196847.sdf