CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103827 (3935)

Formula C₁₄H₁₃BrN₄O₂

MW 349.19

InChIKey CJTMEKZTFARZRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.542

PSA 64.16

MR 81.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.37135

PM7_Total_Energy_ev -3450.25412

PM7_Electronic_Energy_ev -24631.67987

PM7_Dipole_Debye 4.64546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 303.3

PM7_COSMO_Volue_cubic_ang 352.57

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 3.0941583427566277

OPENEYE_Name 2-[2-(5-bromo-2-furyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc2c(nc1)n(c(n2)c3ccc(o3)Br)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)Cn1c(nc2c1nccc2)c1ccc(o1)Br

InChI 1/C14H13BrN4O2/c1-18(2)12(20)8-19-13-9(4-3-7-16-13)17-14(19)10-5-6-11(15)21-10/h3-7H,8H2,1-2H3

InChI_3D 1S/C14H13BrN4O2/c1-18(2)12(20)8-19-13-9(4-3-7-16-13)17-14(19)10-5-6-11(15)21-10/h3-7H,8H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,14,6,7,9,11,8,10,21,15,16,18,17,19,20/E:(1,2)/rA:34nCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d6;d4;s7;;;;s11;d5s8;s6d10;s8s10s14;s11s12s13;d11;s7s9;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;.868,.5079,0;4.871,.3072,0;5.8237,-.0018,0;0,-1.0058,0;1.736,0,0;4.2858,-.5035,0;1.736,-1.0071,0;5.8266,-1.0034,0;3.2858,-.5036,0;3.3117,-3.2205,0;4.959,-2.6854,0;4.5988,-4.3796,0;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;4.8714,-1.3146,0;6.6367,-1.5896,0;-.4337,.2487,0;.868,1.0079,0;4.7157,.7825,0;6.2277,.2928,0;-.4327,-1.2564,0;5.3306,-3.02,0;4.5875,-2.3508,0;5.2936,-2.3138,0;5.0744,-4.2251,0;4.1233,-4.5341,0;4.7533,-4.8551,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL103827

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103827.sdf

Formula	C₁₄H₁₃BrN₄O₂
MW	349.19
InChIKey	CJTMEKZTFARZRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.542
PSA	64.16
MR	81.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.37135
PM7_Total_Energy_ev	-3450.25412
PM7_Electronic_Energy_ev	-24631.67987
PM7_Dipole_Debye	4.64546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	303.3
PM7_COSMO_Volue_cubic_ang	352.57
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	3.0941583427566277
OPENEYE_Name	2-[2-(5-bromo-2-furyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(o3)Br)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)Cn1c(nc2c1nccc2)c1ccc(o1)Br
InChI	1/C14H13BrN4O2/c1-18(2)12(20)8-19-13-9(4-3-7-16-13)17-14(19)10-5-6-11(15)21-10/h3-7H,8H2,1-2H3
InChI_3D	1S/C14H13BrN4O2/c1-18(2)12(20)8-19-13-9(4-3-7-16-13)17-14(19)10-5-6-11(15)21-10/h3-7H,8H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,14,6,7,9,11,8,10,21,15,16,18,17,19,20/E:(1,2)/rA:34nCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d6;d4;s7;;;;s11;d5s8;s6d10;s8s10s14;s11s12s13;d11;s7s9;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;.868,.5079,0;4.871,.3072,0;5.8237,-.0018,0;0,-1.0058,0;1.736,0,0;4.2858,-.5035,0;1.736,-1.0071,0;5.8266,-1.0034,0;3.2858,-.5036,0;3.3117,-3.2205,0;4.959,-2.6854,0;4.5988,-4.3796,0;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;4.8714,-1.3146,0;6.6367,-1.5896,0;-.4337,.2487,0;.868,1.0079,0;4.7157,.7825,0;6.2277,.2928,0;-.4327,-1.2564,0;5.3306,-3.02,0;4.5875,-2.3508,0;5.2936,-2.3138,0;5.0744,-4.2251,0;4.1233,-4.5341,0;4.7533,-4.8551,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL103827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103827.sdf