CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103166 (3278)

Formula C₁₄H₁₁BrN₄O

MW 331.17

InChIKey UNOVDXMVXZMZEO-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0464

PSA 73.8

MR 79.6404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.55501

PM7_Total_Energy_ev -3129.6227

PM7_Electronic_Energy_ev -21317.16126

PM7_Dipole_Debye 4.55123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 290.16

PM7_COSMO_Volue_cubic_ang 322.15

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 3.4416303787606375

OPENEYE_Name 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]acetamide

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Br)CC(=O)N

Canonical_SMILES NC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Br

InChI 1/C14H11BrN4O/c15-10-5-3-9(4-6-10)13-18-11-2-1-7-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)/f/h16H2

InChI_3D 1S/C14H11BrN4O/c15-10-5-3-9(4-6-10)13-18-11-2-1-7-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)

AuxInfo 1/1/N:1,4,2,3,5,6,7,14,8,10,9,13,12,11,20,18,15,16,17,19/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;s13;d7s11;s9d12;s11s12s14;s13;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s18;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;

Duplicates CHEMBL103166

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103166.sdf

Formula	C₁₄H₁₁BrN₄O
MW	331.17
InChIKey	UNOVDXMVXZMZEO-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0464
PSA	73.8
MR	79.6404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.55501
PM7_Total_Energy_ev	-3129.6227
PM7_Electronic_Energy_ev	-21317.16126
PM7_Dipole_Debye	4.55123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	290.16
PM7_COSMO_Volue_cubic_ang	322.15
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	3.4416303787606375
OPENEYE_Name	2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Br)CC(=O)N
Canonical_SMILES	NC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Br
InChI	1/C14H11BrN4O/c15-10-5-3-9(4-6-10)13-18-11-2-1-7-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)/f/h16H2
InChI_3D	1S/C14H11BrN4O/c15-10-5-3-9(4-6-10)13-18-11-2-1-7-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)
AuxInfo	1/1/N:1,4,2,3,5,6,7,14,8,10,9,13,12,11,20,18,15,16,17,19/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;s13;d7s11;s9d12;s11s12s14;s13;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s18;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;
Duplicates	CHEMBL103166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103166.sdf