CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112195 (13355)

Formula C₁₅H₁₄BrN₅O₂

MW 376.21

InChIKey UCJICYRCCGGBIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.0891

PSA 89.66

MR 92.1059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.60017

PM7_Total_Energy_ev -3772.52903

PM7_Electronic_Energy_ev -26686.28653

PM7_Dipole_Debye 4.76637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 341.36

PM7_COSMO_Volue_cubic_ang 368.97

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.952040279711429

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

SMILES c1cc(oc1c2nc3c(cc(cn3n2)C(=O)N4CCCC4)N)Br

Canonical_SMILES Brc1ccc(o1)c1nn2c(n1)c(N)cc(c2)C(=O)N1CCCC1

InChI 1/C15H14BrN5O2/c16-12-4-3-11(23-12)13-18-14-10(17)7-9(8-21(14)19-13)15(22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,17H2

InChI_3D 1S/C15H14BrN5O2/c16-12-4-3-11(23-12)13-18-14-10(17)7-9(8-21(14)19-13)15(22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,17H2

AuxInfo 1/0/N:12,13,1,2,14,15,7,8,10,9,3,4,5,6,11,23,20,16,17,19,18,21,22/E:(1,2)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;s6d7;s7d8;s10;;s12;s12;s13;s5d6;d5;s6s8s17;s11s14s15;s9;d11;s3s4;s4;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;/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;-1.5143,-1.8829,0;-2.0139,-4.4255,0;-1.0124,-4.4256,0;-2.3203,-3.4736,0;-.7005,-3.4738,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.5129,-2.8829,0;.868,1.5079,0;-2.381,-1.3841,0;4.8713,.3076,0;6.6365,.5828,0;4.7158,-1.7895,0;6.2278,-1.2996,0;-.4337,.2487,0;.8677,-2.0037,0;-1.9621,-4.9228,0;-2.5032,-4.5285,0;-.5235,-4.5304,0;-1.0651,-4.9228,0;-2.7772,-3.6767,0;-2.5709,-3.0409,0;-.45,-3.0411,0;-.2441,-3.678,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL112195

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112195.sdf

Formula	C₁₅H₁₄BrN₅O₂
MW	376.21
InChIKey	UCJICYRCCGGBIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.0891
PSA	89.66
MR	92.1059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.60017
PM7_Total_Energy_ev	-3772.52903
PM7_Electronic_Energy_ev	-26686.28653
PM7_Dipole_Debye	4.76637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	341.36
PM7_COSMO_Volue_cubic_ang	368.97
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.952040279711429
OPENEYE_Name	[8-amino-2-(5-bromo-2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(oc1c2nc3c(cc(cn3n2)C(=O)N4CCCC4)N)Br
Canonical_SMILES	Brc1ccc(o1)c1nn2c(n1)c(N)cc(c2)C(=O)N1CCCC1
InChI	1/C15H14BrN5O2/c16-12-4-3-11(23-12)13-18-14-10(17)7-9(8-21(14)19-13)15(22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,17H2
InChI_3D	1S/C15H14BrN5O2/c16-12-4-3-11(23-12)13-18-14-10(17)7-9(8-21(14)19-13)15(22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,17H2
AuxInfo	1/0/N:12,13,1,2,14,15,7,8,10,9,3,4,5,6,11,23,20,16,17,19,18,21,22/E:(1,2)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;s6d7;s7d8;s10;;s12;s12;s13;s5d6;d5;s6s8s17;s11s14s15;s9;d11;s3s4;s4;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;/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;-1.5143,-1.8829,0;-2.0139,-4.4255,0;-1.0124,-4.4256,0;-2.3203,-3.4736,0;-.7005,-3.4738,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.5129,-2.8829,0;.868,1.5079,0;-2.381,-1.3841,0;4.8713,.3076,0;6.6365,.5828,0;4.7158,-1.7895,0;6.2278,-1.2996,0;-.4337,.2487,0;.8677,-2.0037,0;-1.9621,-4.9228,0;-2.5032,-4.5285,0;-.5235,-4.5304,0;-1.0651,-4.9228,0;-2.7772,-3.6767,0;-2.5709,-3.0409,0;-.45,-3.0411,0;-.2441,-3.678,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL112195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112195.sdf