CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198772 (2541705)

Formula C₁₇H₁₄BrCl₂N₃

MW 411.13

InChIKey VGBVZMMGEFPKJB-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 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 5.9873

PSA 30.71

MR 98.27

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.70418

PM7_Total_Energy_ev -3590.26314

PM7_Electronic_Energy_ev -27663.8511

PM7_Dipole_Debye 7.5527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 333.41

PM7_COSMO_Volue_cubic_ang 407.98

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 3.174127450980392

OPENEYE_Name 6-bromo-1-[(1~{R})-1-(2,6-dichloro-3-cyclopropyl-phenyl)ethyl]imidazo[4,5-c]pyridine

SMILES c1cc(c(c(c1C2CC2)Cl)C(C)n3cnc4c3cc(nc4)Br)Cl

Canonical_SMILES Brc1ncc2c(c1)n(cn2)[C@@H](c1c(Cl)ccc(c1Cl)C1CC1)C

InChI 1/C17H14BrCl2N3/c1-9(23-8-22-13-7-21-15(18)6-14(13)23)16-12(19)5-4-11(17(16)20)10-2-3-10/h4-10H,2-3H2,1H3

InChI_3D 1S/C17H14BrCl2N3/c1-9(23-8-22-13-7-21-15(18)6-14(13)23)16-12(19)5-4-11(17(16)20)10-2-3-10/h4-10H,2-3H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:16,13,14,1,2,3,4,5,17,15,6,10,8,9,12,7,11,23,21,22,18,19,20/E:(2,3)/rA:37cCCCCCCCCCCCCCCCCCNNNClClBrHHHHHHHHHHHHHH/rB:d1;;;;s1;;d4;d3s8;s2d7;d6s7;s3;;s13;s6s13s14;;s7s16;s4d12;d5s8;s5s9s17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;/rC:4.1549,4.8361,0;3.1779,4.6225,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;4.8297,4.0911,0;3.5437,2.9264,0;1.736,-1.0071,0;1.736,0,0;2.8689,3.6714,0;4.5275,3.1324,0;;6.9207,3.5385,0;7.532,4.3299,0;6.5392,4.465,0;3.9539,.953,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.8911,3.4621,0;5.1988,2.3912,0;-.8675,.4975,0;4.3073,5.3123,0;2.8423,4.9931,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;7.2574,3.1689,0;6.4983,3.2709,0;7.6842,4.8062,0;7.9747,4.0974,0;6.5192,4.9646,0;3.7994,.4775,0;4.1084,1.4285,0;4.4294,.7985,0;2.5273,1.4166,0;

Duplicates CHEMBL5198772

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198772.sdf

Formula	C₁₇H₁₄BrCl₂N₃
MW	411.13
InChIKey	VGBVZMMGEFPKJB-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	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	5.9873
PSA	30.71
MR	98.27
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.70418
PM7_Total_Energy_ev	-3590.26314
PM7_Electronic_Energy_ev	-27663.8511
PM7_Dipole_Debye	7.5527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	333.41
PM7_COSMO_Volue_cubic_ang	407.98
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	3.174127450980392
OPENEYE_Name	6-bromo-1-[(1~{R})-1-(2,6-dichloro-3-cyclopropyl-phenyl)ethyl]imidazo[4,5-c]pyridine
SMILES	c1cc(c(c(c1C2CC2)Cl)C(C)n3cnc4c3cc(nc4)Br)Cl
Canonical_SMILES	Brc1ncc2c(c1)n(cn2)[C@@H](c1c(Cl)ccc(c1Cl)C1CC1)C
InChI	1/C17H14BrCl2N3/c1-9(23-8-22-13-7-21-15(18)6-14(13)23)16-12(19)5-4-11(17(16)20)10-2-3-10/h4-10H,2-3H2,1H3
InChI_3D	1S/C17H14BrCl2N3/c1-9(23-8-22-13-7-21-15(18)6-14(13)23)16-12(19)5-4-11(17(16)20)10-2-3-10/h4-10H,2-3H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:16,13,14,1,2,3,4,5,17,15,6,10,8,9,12,7,11,23,21,22,18,19,20/E:(2,3)/rA:37cCCCCCCCCCCCCCCCCCNNNClClBrHHHHHHHHHHHHHH/rB:d1;;;;s1;;d4;d3s8;s2d7;d6s7;s3;;s13;s6s13s14;;s7s16;s4d12;d5s8;s5s9s17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;/rC:4.1549,4.8361,0;3.1779,4.6225,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;4.8297,4.0911,0;3.5437,2.9264,0;1.736,-1.0071,0;1.736,0,0;2.8689,3.6714,0;4.5275,3.1324,0;;6.9207,3.5385,0;7.532,4.3299,0;6.5392,4.465,0;3.9539,.953,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.8911,3.4621,0;5.1988,2.3912,0;-.8675,.4975,0;4.3073,5.3123,0;2.8423,4.9931,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;7.2574,3.1689,0;6.4983,3.2709,0;7.6842,4.8062,0;7.9747,4.0974,0;6.5192,4.9646,0;3.7994,.4775,0;4.1084,1.4285,0;4.4294,.7985,0;2.5273,1.4166,0;
Duplicates	CHEMBL5198772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198772.sdf