CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108109 (8674)

Formula C₁₇H₁₅BrN₂O₂

MW 359.22

InChIKey YIRNYMAHSMGVIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.8694

PSA 43.6

MR 89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.98815

PM7_Total_Energy_ev -3474.95107

PM7_Electronic_Energy_ev -25094.89265

PM7_Dipole_Debye 3.95493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 334.03

PM7_COSMO_Volue_cubic_ang 369.15

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.991878832868743

OPENEYE_Name ethyl 2-(6-bromo-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetate

SMILES c1ccc(cc1)c2c(n3c(n2)ccc(c3)Br)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cc1c(nc2n1cc(Br)cc2)c1ccccc1

InChI 1/C17H15BrN2O2/c1-2-22-16(21)10-14-17(12-6-4-3-5-7-12)19-15-9-8-13(18)11-20(14)15/h3-9,11H,2,10H2,1H3

InChI_3D 1S/C17H15BrN2O2/c1-2-22-16(21)10-14-17(12-6-4-3-5-7-12)19-15-9-8-13(18)11-20(14)15/h3-9,11H,2,10H2,1H3

AuxInfo 1/0/N:15,17,1,2,3,4,5,11,10,16,12,6,13,8,9,14,7,22,18,19,20,21/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;s8s14;s15;s7d9;s8s9s12;d14;s14s17;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;4.9082,5.3289,0;3.0029,2.2678,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.3837,5.1743,0;4.4326,5.4834,0;5.0627,5.8044,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;5.0746,4.2233,0;

Duplicates CHEMBL108109

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108109.sdf

Formula	C₁₇H₁₅BrN₂O₂
MW	359.22
InChIKey	YIRNYMAHSMGVIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.8694
PSA	43.6
MR	89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.98815
PM7_Total_Energy_ev	-3474.95107
PM7_Electronic_Energy_ev	-25094.89265
PM7_Dipole_Debye	3.95493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	334.03
PM7_COSMO_Volue_cubic_ang	369.15
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.991878832868743
OPENEYE_Name	ethyl 2-(6-bromo-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetate
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)Br)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1c(nc2n1cc(Br)cc2)c1ccccc1
InChI	1/C17H15BrN2O2/c1-2-22-16(21)10-14-17(12-6-4-3-5-7-12)19-15-9-8-13(18)11-20(14)15/h3-9,11H,2,10H2,1H3
InChI_3D	1S/C17H15BrN2O2/c1-2-22-16(21)10-14-17(12-6-4-3-5-7-12)19-15-9-8-13(18)11-20(14)15/h3-9,11H,2,10H2,1H3
AuxInfo	1/0/N:15,17,1,2,3,4,5,11,10,16,12,6,13,8,9,14,7,22,18,19,20,21/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;s8s14;s15;s7d9;s8s9s12;d14;s14s17;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;4.9082,5.3289,0;3.0029,2.2678,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.3837,5.1743,0;4.4326,5.4834,0;5.0627,5.8044,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;5.0746,4.2233,0;
Duplicates	CHEMBL108109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108109.sdf