CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100008 (9)

Formula C₁₆H₁₅BrN₄O

MW 359.22

InChIKey XGQLAZMPDNOORS-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.949

PSA 51.02

MR 89.443

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.52208

PM7_Total_Energy_ev -3428.81735

PM7_Electronic_Energy_ev -25273.39584

PM7_Dipole_Debye 5.82824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 330.22

PM7_COSMO_Volue_cubic_ang 368.74

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.027926391012822

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

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

Canonical_SMILES Brc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nccc2

InChI 1/C16H15BrN4O/c1-20(2)14(22)10-21-15(11-5-7-12(17)8-6-11)19-13-4-3-9-18-16(13)21/h3-9H,10H2,1-2H3

InChI_3D 1S/C16H15BrN4O/c1-20(2)14(22)10-21-15(11-5-7-12(17)8-6-11)19-13-4-3-9-18-16(13)21/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:14,15,1,4,2,3,5,6,7,16,8,10,9,13,12,11,22,17,18,20,19,21/E:(1,2)(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;d7s11;s9d12;s11s12s16;s13s14s15;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/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;1.6644,-3.7557,0;2.9515,-4.9147,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;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;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL100008

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100008.sdf

Formula	C₁₆H₁₅BrN₄O
MW	359.22
InChIKey	XGQLAZMPDNOORS-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.949
PSA	51.02
MR	89.443
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.52208
PM7_Total_Energy_ev	-3428.81735
PM7_Electronic_Energy_ev	-25273.39584
PM7_Dipole_Debye	5.82824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	330.22
PM7_COSMO_Volue_cubic_ang	368.74
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.027926391012822
OPENEYE_Name	2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Br)CC(=O)N(C)C
Canonical_SMILES	Brc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nccc2
InChI	1/C16H15BrN4O/c1-20(2)14(22)10-21-15(11-5-7-12(17)8-6-11)19-13-4-3-9-18-16(13)21/h3-9H,10H2,1-2H3
InChI_3D	1S/C16H15BrN4O/c1-20(2)14(22)10-21-15(11-5-7-12(17)8-6-11)19-13-4-3-9-18-16(13)21/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:14,15,1,4,2,3,5,6,7,16,8,10,9,13,12,11,22,17,18,20,19,21/E:(1,2)(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;s13;d7s11;s9d12;s11s12s16;s13s14s15;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/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;1.6644,-3.7557,0;2.9515,-4.9147,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;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;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL100008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100008.sdf