CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110047 (10832)

Formula C₁₇H₁₈BrN₅O₃

MW 420.27

InChIKey YKCZVFYOXMAMHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.1041

PSA 98.89

MR 102.805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.89415

PM7_Total_Energy_ev -4367.0581

PM7_Electronic_Energy_ev -33245.24555

PM7_Dipole_Debye 7.9311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 382.47

PM7_COSMO_Volue_cubic_ang 426.25

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.8375693256165073

OPENEYE_Name [8-amino-2-(5-bromo-2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-[(2~{S})-2-(methoxymethyl)pyrrolidin-1-yl]methanone

SMILES c1cc(oc1c2nc3c(cc(cn3n2)C(=O)N4CCCC4COC)N)Br

Canonical_SMILES COC[C@@H]1CCCN1C(=O)c1cc(N)c2n(c1)nc(n2)c1ccc(o1)Br

InChI 1/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-12(19)16-20-15(21-23(16)8-10)13-4-5-14(18)26-13/h4-5,7-8,11H,2-3,6,9,19H2,1H3

InChI_3D 1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-12(19)16-20-15(21-23(16)8-10)13-4-5-14(18)26-13/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:16,12,13,1,2,14,7,8,17,10,15,9,3,4,5,6,11,26,22,18,19,21,20,23,25,24/rA:44cCCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;s6d7;s7d8;s10;;s12;s12;s13;;s15;s5d6;d5;s6s8s19;s11s14s15;s9;d11;s3s4;s16s17;s4;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s22;s22;/rC:4.8711,-1.3143,0;5.8237,-1.0051,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;1.736,0,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;-.3576,-4.7981,0;-1.359,-4.8011,0;-.0538,-3.8454,0;-1.6736,-3.8502,0;-3.5616,-.6101,0;-2.5547,-2.3382,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-.8629,-3.257,0;.868,1.5079,0;-1.732,-1.0082,0;4.8713,.3076,0;-3.0581,-1.4741,0;6.6365,.5828,0;4.7158,-1.7895,0;6.2278,-1.2996,0;-.4337,.2487,0;.8677,-2.0037,0;-.4079,-5.2956,0;.132,-4.8998,0;-1.8476,-4.9072,0;-1.3049,-5.2981,0;.4036,-4.0472,0;.1955,-3.4121,0;-2.1295,-4.0557,0;-3.9936,-.8618,0;-3.1296,-.3584,0;-3.8133,-.1781,0;-2.9867,-2.5899,0;-2.1227,-2.0864,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL110047;CHEMBL110646

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110047.sdf

Formula	C₁₇H₁₈BrN₅O₃
MW	420.27
InChIKey	YKCZVFYOXMAMHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.1041
PSA	98.89
MR	102.805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.89415
PM7_Total_Energy_ev	-4367.0581
PM7_Electronic_Energy_ev	-33245.24555
PM7_Dipole_Debye	7.9311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	382.47
PM7_COSMO_Volue_cubic_ang	426.25
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.8375693256165073
OPENEYE_Name	[8-amino-2-(5-bromo-2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-[(2~{S})-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILES	c1cc(oc1c2nc3c(cc(cn3n2)C(=O)N4CCCC4COC)N)Br
Canonical_SMILES	COC[C@@H]1CCCN1C(=O)c1cc(N)c2n(c1)nc(n2)c1ccc(o1)Br
InChI	1/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-12(19)16-20-15(21-23(16)8-10)13-4-5-14(18)26-13/h4-5,7-8,11H,2-3,6,9,19H2,1H3
InChI_3D	1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-12(19)16-20-15(21-23(16)8-10)13-4-5-14(18)26-13/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:16,12,13,1,2,14,7,8,17,10,15,9,3,4,5,6,11,26,22,18,19,21,20,23,25,24/rA:44cCCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;s6d7;s7d8;s10;;s12;s12;s13;;s15;s5d6;d5;s6s8s19;s11s14s15;s9;d11;s3s4;s16s17;s4;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s22;s22;/rC:4.8711,-1.3143,0;5.8237,-1.0051,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;1.736,0,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;-.3576,-4.7981,0;-1.359,-4.8011,0;-.0538,-3.8454,0;-1.6736,-3.8502,0;-3.5616,-.6101,0;-2.5547,-2.3382,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-.8629,-3.257,0;.868,1.5079,0;-1.732,-1.0082,0;4.8713,.3076,0;-3.0581,-1.4741,0;6.6365,.5828,0;4.7158,-1.7895,0;6.2278,-1.2996,0;-.4337,.2487,0;.8677,-2.0037,0;-.4079,-5.2956,0;.132,-4.8998,0;-1.8476,-4.9072,0;-1.3049,-5.2981,0;.4036,-4.0472,0;.1955,-3.4121,0;-2.1295,-4.0557,0;-3.9936,-.8618,0;-3.1296,-.3584,0;-3.8133,-.1781,0;-2.9867,-2.5899,0;-2.1227,-2.0864,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL110047;CHEMBL110646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110047.sdf