CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193388_p0_t1 (2535881)

Formula C₁₂H₁₂BrF₂N₄O

MW 346.16

InChIKey YVYXRTMMGQYIOO-QANCCLGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.3151

PSA 85.42

MR 73.7755

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.60117

PM7_Total_Energy_ev -3822.20523

PM7_Electronic_Energy_ev -24437.89008

PM7_Dipole_Debye 18.79696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.075

PM7_LUMO_Energy_ev -4.214

PM7_COSMO_Area_square_ang 290.27

PM7_COSMO_Volue_cubic_ang 328.48

PM7_Electron_Affinity_ev 4.214

PM7_Ionization_Energy_ev 12.075

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -8.1445

PM7_Electronigativity_ev 8.1445

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 8.438224176313446

OPENEYE_Name [(1~{S})-2-(4-bromo-2,6-difluoro-anilino)-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1c(c(c(cc1Br)F)NC(=O)C(Cc2cnc[nH]2)[NH3+])F

Canonical_SMILES [NH3+][C@H](C(=O)Nc1c(F)cc(cc1F)Br)Cc1[nH]cnc1

InChI 1/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/p+1/fC12H12BrF2N4O/h16,18-19H/q+1

InChI_3D 1S/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,2,11,3,4,8,9,6,7,12,5,10,20,18,19,16,13,14,15,17/E:(1,2)(8,9)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNN+OFFBrHHHHHHHHHHHH/rB:;;;;d1s5;s2d5;s1d2;d3;;s9;s10s11;s3d4;s4s9;s5s10;s12;d10;s6;s7;s8;s1;s2;s3;s4;s11;s11;s12;s14;s15;s16;s16;s16;/rC:-2.6223,5.9115,0;-.972,5.376,0;;1.3131,.9519,0;-2.261,4.2144,0;-2.9326,4.9554,0;-1.2823,4.4199,0;-1.6405,6.1267,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-.9221,2.7287,0;-3.9103,4.7457,0;-.6139,3.676,0;-1.3318,7.0779,0;-2.9581,6.282,0;-.4827,5.4787,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates CHEMBL5193388_p0_t1;CHEMBL5193388_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t1.sdf

Formula	C₁₂H₁₂BrF₂N₄O
MW	346.16
InChIKey	YVYXRTMMGQYIOO-QANCCLGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.3151
PSA	85.42
MR	73.7755
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.60117
PM7_Total_Energy_ev	-3822.20523
PM7_Electronic_Energy_ev	-24437.89008
PM7_Dipole_Debye	18.79696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.075
PM7_LUMO_Energy_ev	-4.214
PM7_COSMO_Area_square_ang	290.27
PM7_COSMO_Volue_cubic_ang	328.48
PM7_Electron_Affinity_ev	4.214
PM7_Ionization_Energy_ev	12.075
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-8.1445
PM7_Electronigativity_ev	8.1445
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	8.438224176313446
OPENEYE_Name	[(1~{S})-2-(4-bromo-2,6-difluoro-anilino)-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1c(c(c(cc1Br)F)NC(=O)C(Cc2cnc[nH]2)[NH3+])F
Canonical_SMILES	[NH3+][C@H](C(=O)Nc1c(F)cc(cc1F)Br)Cc1[nH]cnc1
InChI	1/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/p+1/fC12H12BrF2N4O/h16,18-19H/q+1
InChI_3D	1S/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,2,11,3,4,8,9,6,7,12,5,10,20,18,19,16,13,14,15,17/E:(1,2)(8,9)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNN+OFFBrHHHHHHHHHHHH/rB:;;;;d1s5;s2d5;s1d2;d3;;s9;s10s11;s3d4;s4s9;s5s10;s12;d10;s6;s7;s8;s1;s2;s3;s4;s11;s11;s12;s14;s15;s16;s16;s16;/rC:-2.6223,5.9115,0;-.972,5.376,0;;1.3131,.9519,0;-2.261,4.2144,0;-2.9326,4.9554,0;-1.2823,4.4199,0;-1.6405,6.1267,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-.9221,2.7287,0;-3.9103,4.7457,0;-.6139,3.676,0;-1.3318,7.0779,0;-2.9581,6.282,0;-.4827,5.4787,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	CHEMBL5193388_p0_t1;CHEMBL5193388_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t1.sdf